lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BEEONCRBEQNWHV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.4, ALogP 5.96, HBA 4, HBD 2, PSA 80.57, QED 0.39
Compound (SMILES): CCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KGSWBMDCGPCPGG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 1.87, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12
InChIKey: SIIOMVNAURZEDS-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 388.46, ALogP 1.88, HBA 6, HBD 1, PSA 81.01, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1
InChIKey: ILLAYHNXEBXRCS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.49, ALogP 3.28, HBA 5, HBD 1, PSA 63.05, QED 0.83
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2cc(C(=O)c3cc(OC)ccc3O)cnc21
InChIKey: RZTACTABEJWKCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.4, ALogP 1.84, HBA 8, HBD 1, PSA 103.42, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCC(c1cccnc1)N1CCOCC1
InChIKey: OYYHDPLQSLOOCA-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 398.58, ALogP 3.79, HBA 4, HBD 2, PSA 49.75, QED 0.42
Compound (SMILES): COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)Nc4cc(C)ccc4C)cc3)S2(=O)=O)cc1
InChIKey: AXGPHUKEIXVELG-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 490.58, ALogP 4.67, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: QALGIEVBFZFEDP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 390.83, ALogP 2.71, HBA 6, HBD 2, PSA 98.95, QED 0.6
Compound (SMILES): CCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2
InChIKey: VAMCYDRVNDZCQP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.17, ALogP 2.8, HBA 5, HBD 0, PSA 68.98, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: ATJLQYUJQCDLFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 282.26, ALogP 2.72, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): Fc1cc2[nH]c(S)nc2c(Br)c1N1CCSCC1
InChIKey: MTIQOUFDGBZFRG-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 348.27, ALogP 3.31, HBA 4, HBD 2, PSA 31.92, QED 0.78
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: GOYZXDDBIQWBPX-ODFCZCQHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 721.81, ALogP 5.38, HBA 9, HBD 1, PSA 150.91, QED 0.16
Compound (SMILES): Br.O=C(CN1CCCCC1)c1ccccc1Cl
InChIKey: AJPMNBSSCJVTER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.73, ALogP 3.01, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)o2)cc1OC
InChIKey: SLNQFVQGUQPQCY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.65, ALogP 4.87, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3O)cc1)NCC2
InChIKey: DUBVXSGAOWUPMY-NSOVKSMOSA-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 568.67, ALogP 5.47, HBA 8, HBD 5, PSA 112.44, QED 0.19
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: SYQLUJFPFXBQCC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.77, ALogP 4.5, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(Cc3cn(C)nc3-c3ccccc3F)CC2)n1
InChIKey: HOMIBDDRDDEFOM-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 365.46, ALogP 3.25, HBA 5, HBD 0, PSA 37.19, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIKey: HNSAKKHMMAZVKO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 534.59, ALogP 2.92, HBA 9, HBD 2, PSA 120.66, QED 0.36
Compound (SMILES): CCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LNBVFVNCNKZBRN-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 335.41, ALogP 0.07, HBA 8, HBD 0, PSA 74.29, QED 0.77
Compound (SMILES): COCCNC(=O)NC(=O)CSc1nc(C)c(C)c(C)n1
InChIKey: CIIRMKJIJKLRAK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.4, ALogP 0.97, HBA 6, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIKey: CLKZQDXXVOOXTH-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 362.74, ALogP 2.59, HBA 5, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccoc1
InChIKey: ORYOLMHIUIJCQE-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 198.22, ALogP 3.18, HBA 2, HBD 0, PSA 30.21, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1
InChIKey: FIUNWKQQJJKNPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.48, ALogP 3.37, HBA 7, HBD 1, PSA 87.38, QED 0.5
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2)cc1OC
InChIKey: FTPXXXVTXIPZHD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.42, ALogP 3.73, HBA 6, HBD 1, PSA 89.17, QED 0.68
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
InChIKey: MXOKQTOMCHCRGK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 492.02, ALogP 3.98, HBA 5, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)Nc1cccc(Cl)c1
InChIKey: SDBZCNOAUBSRQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.94, ALogP 5.39, HBA 5, HBD 2, PSA 79.78, QED 0.26
Compound (SMILES): CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O
InChIKey: HCNOLMHCFKASEI-IBGZPJMESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.52, ALogP 3.21, HBA 3, HBD 1, PSA 65.64, QED 0.73
Compound (SMILES): CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIKey: CKHJLSHEMPEUMJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.81, ALogP 3.98, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1ccccc1Br
InChIKey: PCBBCJGNGYAGHL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.2, ALogP 3.06, HBA 3, HBD 0, PSA 44.01, QED 0.38
Compound (SMILES): O=S(=O)(NCc1cccs1)c1ccccc1Cl
InChIKey: JIKFXLBGLIAMKQ-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 287.79, ALogP 2.88, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O
InChIKey: OYUYHMIBNHUWKE-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 348.75, ALogP 2.52, HBA 6, HBD 0, PSA 80.16, QED 0.49
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccc(C)c(C)c4o3)cc2)n1
InChIKey: GHFHOWQIBBKFEZ-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 464.5, ALogP 3.56, HBA 7, HBD 2, PSA 131.26, QED 0.46
Compound (SMILES): CC(C)CN(C(=O)C1CCCO1)C1CCS(=O)(=O)C1
InChIKey: CBCPSSUHNXRVNJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.4, ALogP 0.84, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): Cc1nn(C)cc1/C=C/C(=O)c1ccccc1
InChIKey: AAYYSLIYNKMBPH-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.28, ALogP 2.62, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCCCC1
InChIKey: YYHMDEXWFZELLG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.43, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: RKVJZTAGYSHSBP-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 311.34, ALogP 2.91, HBA 4, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CC(C)n1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1
InChIKey: GAHFGFCCMUMECC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.53, ALogP 3.68, HBA 6, HBD 1, PSA 67.98, QED 0.65
Compound (SMILES): O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(F)cc1
InChIKey: YNRUPZNHRXAIGA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.35, ALogP 2.22, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2c(sc3ccccc32)c1=O
InChIKey: HOLFSYMDRWNJJH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 495.67, ALogP 5.89, HBA 7, HBD 1, PSA 73.22, QED 0.17
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccncc2)cc1)c1ccncc1
InChIKey: VFVBSQVONILYDC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3nc(CC4CC4)no3)CC2)cc1
InChIKey: GXBLGMQIPVHCKI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.43, ALogP 1.99, HBA 6, HBD 0, PSA 71.7, QED 0.79
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1
InChIKey: OKQHLZHQRISJFJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.35, ALogP 2.64, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nnc(Cc2cccc(F)c2)o1
InChIKey: CHYJCFUCNMTPOD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 329.31, ALogP 2.87, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCCCC1
InChIKey: LLCDECSMILTRPV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.44, ALogP 3.22, HBA 2, HBD 1, PSA 53.17, QED 0.92
Compound (SMILES): Nc1ncc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cn1
InChIKey: PVDWVLIBUFTHFM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.28, ALogP 1.76, HBA 6, HBD 2, PSA 107.2, QED 0.88
Compound (SMILES): C=C(C)CCOC(=O)C(CC(=O)O)NCc1ccco1
InChIKey: ROCAOBKFCLPBFT-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 281.31, ALogP 1.72, HBA 5, HBD 2, PSA 88.77, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BQQXRPSVROFRFL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.35, ALogP 2.73, HBA 3, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): CC1=C(C(=O)NCc2ccccn2)C2(CCC(C)CC2)OC1=O
InChIKey: PNNGFWKHTRJEGM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.38, ALogP 2.52, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1
InChIKey: KVBIMVBHMWYTLQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.46, ALogP 3.25, HBA 3, HBD 2, PSA 71.34, QED 0.8
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(N)=O
InChIKey: APKHSLFWLXBJKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.52, ALogP 1.61, HBA 4, HBD 1, PSA 75.87, QED 0.7
Compound (SMILES): CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1
InChIKey: BDTVDIQAIFPRKL-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 406.49, ALogP 3.18, HBA 6, HBD 1, PSA 76.46, QED 0.7
Compound (SMILES): Cn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIKey: ZFQUETZXAJZYHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 3.15, HBA 4, HBD 0, PSA 60.96, QED 0.52
Compound (SMILES): CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(OC)cc4)nc23)CC1
InChIKey: YIJFJCZZSFCLEG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.51, ALogP 2.79, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: GXKNTUJYIOAGPB-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 492.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1
InChIKey: SXGYEVQSKYUQCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.42, ALogP 2.71, HBA 7, HBD 0, PSA 71.17, QED 0.48
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)cc2)cc1
InChIKey: MRVHCEIVWHZZIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.42, ALogP 4.01, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): O=C(Cn1c(N2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc21)c1ccccc1
InChIKey: OKFKHUSURYSPGT-FMIVXFBMSA-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 436.56, ALogP 4.75, HBA 5, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1
InChIKey: ODKRYGLBLCWSAX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 390.83, ALogP 2.92, HBA 4, HBD 4, PSA 108.56, QED 0.57
Compound (SMILES): Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Br)cc1)=N2
InChIKey: ZALYGKFXMDETAP-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 395.24, ALogP 4.42, HBA 4, HBD 1, PSA 49.64, QED 0.7
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: PJFVAAIRYUDVRP-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.5, ALogP 3.09, HBA 7, HBD 0, PSA 71.7, QED 0.55
Compound (SMILES): O=C1Nc2cc(Cl)cnc2N2CCCC12
InChIKey: GWJGYEXYJUMNHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.66, ALogP 1.66, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)n1
InChIKey: WNNJYIBGIOAJNQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 3.87, HBA 3, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC1CCCCC1
InChIKey: OEEDQEZCWMYAJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.5, ALogP 4.02, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCOc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(Cl)c4)c3n2)c1O
InChIKey: HMMKHWZRAJCRKU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.83, ALogP 3.04, HBA 8, HBD 3, PSA 136.38, QED 0.45
Compound (SMILES): Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1
InChIKey: SVUIYNKSDCANAY-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 332.82, ALogP 3.72, HBA 6, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): CCCC1=[N+](CC)CCn2c(C)ccc21.[Br-]
InChIKey: QUKFSSTYUXHJGR-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 205.32, ALogP 2.43, HBA 1, HBD 0, PSA 7.94, QED 0.67
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: MLORGJFFETZYDH-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 338.36, ALogP 2.01, HBA 4, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1C(F)(F)F
InChIKey: JBAOOOASOMKUMB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.27, ALogP 3.45, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCOC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: SXAIOMBBQSGXRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.22, ALogP 2.68, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(-c2cccnc2)c1C#N
InChIKey: FGHFJKISBDAIBF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.42, ALogP 2.94, HBA 7, HBD 0, PSA 92.94, QED 0.43
Compound (SMILES): COc1ccc(-n2cc(CNCCCN3CCCC3=O)c(-c3ccccc3Cl)n2)cc1
InChIKey: RYEXNRLCCQXQRN-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 438.96, ALogP 4.3, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: QXLAKZRLCZHBIP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.29, ALogP 3.04, HBA 3, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): Cc1cnc(NC(=O)c2ccc3ncsc3c2)s1
InChIKey: QNPFXHHZBJPNFT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.36, ALogP 3.31, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CSc1ncccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: WECQPSRETWGYSU-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 316.47, ALogP 3.75, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccco1
InChIKey: FIEBDHZWEQUBQU-XBXARRHUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.46, ALogP 2.63, HBA 4, HBD 1, PSA 48.72, QED 0.85
Compound (SMILES): CCn1ccnc1CNCc1ccc(OCC(O)CN(C)Cc2ccccc2)cc1
InChIKey: BVYBQKFIIGBBSQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 408.55, ALogP 3.06, HBA 6, HBD 2, PSA 62.55, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ARIOITPCNHIUFJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.37, ALogP 4.86, HBA 5, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)[nH]c2ccc(Cl)cc12
InChIKey: WHGOSAFQTSJLLU-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 425.92, ALogP 4.15, HBA 4, HBD 2, PSA 83.02, QED 0.66
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1CC2
InChIKey: SCGCOIWVOPDKHE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.49, ALogP 4.2, HBA 7, HBD 1, PSA 78.91, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: FKEMFDRZZZDSMX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.44, ALogP 1.58, HBA 6, HBD 1, PSA 92.26, QED 0.9
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c2C(=O)NC2CC2)cc1
InChIKey: BLLRBQTXVYGFRK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.74, ALogP 2.73, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1
InChIKey: IQYSTSHQRRVQGE-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 277.53, ALogP 3.93, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1
InChIKey: YKZWLXILOSBAQA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.4, ALogP 3.14, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: FSQBWEBXNBGAOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.33, ALogP 4.93, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cncc(Br)c1
InChIKey: PUZCNIZAKKKSMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.29, ALogP 4.16, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): CCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2ccccc2C)C1
InChIKey: ATEXUYQEHYKYDQ-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 408.57, ALogP 5.11, HBA 4, HBD 2, PSA 49.3, QED 0.62