lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccc(C)cc2)c(CCCCC)c1.[Cl-]
InChIKey: WYOBPPWUEQHILA-UHFFFAOYSA-M
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 382.61, ALogP 6.61, HBA 1, HBD 0, PSA 13.11, QED 0.26
Compound (SMILES): CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2ccsc2n1
InChIKey: CEOKNDYHGAUBCY-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.42, ALogP 3.02, HBA 6, HBD 1, PSA 66.71, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCCC2)ccc1Sc1ccc(Cl)cc1
InChIKey: RTVDPQBHFPOHDW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.86, ALogP 5, HBA 4, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: LEPOOZSCPFHWQQ-INIZCTEOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.52, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1N1CCOCC1
InChIKey: UJISUICSSGISBC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.46, ALogP 2.33, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cl.O=C(c1c(F)cccc1F)N(Cc1ccccn1)C1CC1
InChIKey: JPXWMLJGXNYOHL-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 288.3, ALogP 3.16, HBA 2, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1
InChIKey: IHQAGAOCJRUKFP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.84, ALogP 2.41, HBA 3, HBD 3, PSA 62.39, QED 0.57
Compound (SMILES): Cc1nn2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)o3)nnc2c2ccccc12
InChIKey: QQRKYPCZULOWAF-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 442.5, ALogP 1.14, HBA 9, HBD 1, PSA 117.07, QED 0.49
Compound (SMILES): CC1=NN(S(=O)(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2O1
InChIKey: GAKMNWCHPCYSBV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.23, ALogP 3.55, HBA 5, HBD 0, PSA 76.04, QED 0.79
Compound (SMILES): Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SQHJMHGJKRWWON-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.18, ALogP 5.33, HBA 4, HBD 1, PSA 53.07, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CSCC1=O)NCc1ccc(F)cc1
InChIKey: MIVJMXMFZJQHJH-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 296.32, ALogP 0.54, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3CC3CCCO3)sc2c1
InChIKey: WPBXXLMAKRFYHW-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 496.62, ALogP 4.26, HBA 10, HBD 1, PSA 104.05, QED 0.34
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: KXJIMLGEQISMQC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 512.97, ALogP 2.32, HBA 8, HBD 1, PSA 120.47, QED 0.48
Compound (SMILES): N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: WIGZPKQDGMTVNO-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 422.51, ALogP 3.62, HBA 5, HBD 1, PSA 106.92, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3nccc4ccccc34)oc2-c2ccccc2)cc1
InChIKey: CYEHNBFRCZLKJT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.41, ALogP 6.22, HBA 3, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)o1
InChIKey: XUGLAAOALNPRSY-LFIBNONCSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.43, ALogP 4.59, HBA 7, HBD 1, PSA 110.37, QED 0.34
Compound (SMILES): CCN(C(=O)CCc1nc(-c2ccccc2F)no1)c1cc(OC)ccc1OC
InChIKey: UTLONNRZZSHJMJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.42, ALogP 3.88, HBA 6, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): CCOc1cc(C)nc(N2CCN(C3CCCCC3)CC2)n1
InChIKey: DNPOCEKDUSEHIA-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 304.44, ALogP 2.64, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: ZNKRMFJRLKSYPN-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 430.84, ALogP 2.91, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2ccccc12)CC(C)C
InChIKey: ABPITNTXXGOCET-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.43, ALogP 4.66, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6ccccc6)CC5)(O4)C3C2=O)cc1
InChIKey: ZJKFYWVWCGMLAO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.61, ALogP 2.92, HBA 5, HBD 1, PSA 65.45, QED 0.24
Compound (SMILES): Cc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1
InChIKey: XEWJCFLARQNHTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.44, ALogP 4.19, HBA 2, HBD 1, PSA 27.63, QED 0.84
Compound (SMILES): CCOC(=O)C(CC)Sc1cc(C)nc2ccc(OC)cc12
InChIKey: FMWVPFGUKCGOAF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.43, ALogP 3.99, HBA 5, HBD 0, PSA 48.42, QED 0.6
Compound (SMILES): O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2
InChIKey: RUBJAUGTGKXSHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.4, ALogP 1.42, HBA 6, HBD 2, PSA 121.21, QED 0.8
Compound (SMILES): Nc1ccc2nn(-c3cccc4ccccc34)nc2c1
InChIKey: YMGWUQOUHMKTFE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnn(CC(=N)NO)n2)cc1
InChIKey: BCQXHTFYAIBIBF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.25, ALogP 0.6, HBA 6, HBD 3, PSA 99.71, QED 0.41
Compound (SMILES): Cc1ccc(CC(=O)NCC[S+]([O-])c2ccc(Cl)cc2)cc1
InChIKey: YLHUQWVXBGGIJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.86, ALogP 3.11, HBA 2, HBD 1, PSA 52.16, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N(C)C)cc1OC
InChIKey: ZUUGBZWSRZMMFL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.43, ALogP 1.45, HBA 6, HBD 2, PSA 93.04, QED 0.69
Compound (SMILES): COc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: TWVZCOKLWZPBHA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 1, PSA 74.09, QED 0.78
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CS(=O)(=O)C3)cc1
InChIKey: KRKZCDOHKUQYJF-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 497.5, ALogP 2.56, HBA 8, HBD 1, PSA 124.43, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)c1C
InChIKey: HCGHQUGNCKQMMM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.45, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): Cc1cc(OCCn2cncn2)ccc1[N+](=O)[O-]
InChIKey: ZDNIXQBFDHMEKC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.24, ALogP 1.57, HBA 6, HBD 0, PSA 83.08, QED 0.59
Compound (SMILES): O=C([O-])c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12.[K+]
InChIKey: RJMXJLNLPHPUGV-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.34, ALogP 2.58, HBA 5, HBD 3, PSA 116.59, QED 0.66
Compound (SMILES): Cc1ccc2nc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc(C)c2c1
InChIKey: SHOOCONSJDKCII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.45, ALogP 2.76, HBA 8, HBD 2, PSA 83.9, QED 0.71
Compound (SMILES): COc1ccc(CCN(C)C(=O)CSc2nnnn2C)cc1OC
InChIKey: WOTFEDINZVURQJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.43, ALogP 1.02, HBA 8, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Cn2ccc3c(OC)cccc3c2=O)cc1
InChIKey: DBKFNKAIRVSDAK-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 338.36, ALogP 2.66, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NC3CCCc4ccccc43)CC2)n1
InChIKey: MVDQDQQJDIVOQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.49, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)O
InChIKey: BELUEBJZBIVMOB-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.58, ALogP 3.9, HBA 3, HBD 1, PSA 55.12, QED 0.93
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1
InChIKey: UDZDCHLEOPSIID-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.85, ALogP 2.77, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3cn4cc(Cl)ccc4n3)c2)CC1
InChIKey: HTZKDYRSBSZDBU-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 389.91, ALogP 4.08, HBA 4, HBD 0, PSA 54.68, QED 0.68
Compound (SMILES): CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccc(F)cc1
InChIKey: BDCMNHJJSUIESJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.4, ALogP 3.24, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): Cn1c(S)nnc1CSCc1ccc(Cl)cc1Cl
InChIKey: APMNRZRWENMVGJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.27, ALogP 3.84, HBA 5, HBD 1, PSA 30.71, QED 0.87
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)NC3CCCCC3)o2)c(C)c1Br
InChIKey: VJOMJRNVVYANHD-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 380.29, ALogP 3.97, HBA 4, HBD 1, PSA 60.06, QED 0.87
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: JEAVTCZMFOHIDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.91, ALogP 3.61, HBA 4, HBD 0, PSA 60.93, QED 0.6
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1cc(NC(=O)COc2ccccc2Cl)cc(C(=O)O)c1
InChIKey: LWTDYZHTTLHPRP-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 489.31, ALogP 4.73, HBA 5, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(Br)cc1
InChIKey: NCXMWJSPJMOOIW-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 435.3, ALogP 3.08, HBA 7, HBD 1, PSA 90.02, QED 0.45
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccccn3)ccc21
InChIKey: IUJPDVZDICNJJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 4.04, HBA 5, HBD 1, PSA 51.97, QED 0.6
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: BUUGMQREYPNNDA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.93, ALogP 5.36, HBA 3, HBD 1, PSA 37.72, QED 0.35
Compound (SMILES): CCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIKey: JLWHFTHQWZKWDC-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 300.24, ALogP 2.86, HBA 5, HBD 0, PSA 65.22, QED 0.81
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2c(s1)CCCC2
InChIKey: SAQIWNFPTKVSGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.37, ALogP 3.7, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CC(C)Nc1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIKey: IYYWYJJJLKZLMM-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 449.31, ALogP 3.52, HBA 5, HBD 3, PSA 127.36, QED 0.42
Compound (SMILES): O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: VXHHUOXEAQEFII-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.89, ALogP 3.46, HBA 4, HBD 2, PSA 66.89, QED 0.64
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1
InChIKey: FTZCRFSVPYTWDD-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 396.56, ALogP 3.73, HBA 7, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]
InChIKey: JCIYXKSOKHLXNF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.41, ALogP 4.17, HBA 6, HBD 2, PSA 110.57, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc(Br)c2)CC1
InChIKey: WWGBTJWMKFBPOR-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 360.25, ALogP 2.8, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)c(-n2cnnn2)c1
InChIKey: PYKMSAFCTGSVNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.39, ALogP 0.64, HBA 9, HBD 0, PSA 107.51, QED 0.68
Compound (SMILES): Cl.Clc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl
InChIKey: VSFSRWSTVVIITJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 411.29, ALogP 2.6, HBA 8, HBD 1, PSA 75.64, QED 0.82
Compound (SMILES): COc1cccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(=O)NCc2cccs2)c1
InChIKey: ZGGCFHHZXXPVOX-XTQSDGFTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.57, ALogP 5.06, HBA 8, HBD 2, PSA 117.29, QED 0.18
Compound (SMILES): COc1cc(C(=O)NN=C(S)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: LXOKXUDWXPKDCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.5, ALogP 1.4, HBA 7, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2C)c1
InChIKey: UWGNJJRBOGKODJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.51, ALogP 3.74, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): Cc1ccccc1CSCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIKey: WJEIKNORJGFKIL-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 436.56, ALogP 2.54, HBA 6, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): Cc1nn(C(C)C(=O)NCc2ccccc2Cl)c(=O)c2c1sc1ccccc12
InChIKey: GVTRPYLCWKPTRL-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 411.91, ALogP 4.45, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCC1
InChIKey: OXVATOFWRAEACN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.43, ALogP 1.97, HBA 3, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): Cc1cccc2nc(-c3ccco3)oc(=O)c12
InChIKey: HUIKNHXZBHSIGT-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 227.22, ALogP 2.76, HBA 4, HBD 0, PSA 56.24, QED 0.64
Compound (SMILES): CC1CCCC(N2C(=O)NC(NC(=O)c3ccco3)(C(F)(F)F)C2=O)C1C
InChIKey: DPNUGJSSHMLGNP-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 387.36, ALogP 2.64, HBA 4, HBD 2, PSA 91.65, QED 0.78
Compound (SMILES): COc1cc(C)ccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIKey: OVPASHKRYIHBAV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.39, ALogP 3.69, HBA 6, HBD 0, PSA 80.06, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: PJCSXQGFARDEHN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.92, ALogP 1.86, HBA 4, HBD 3, PSA 118.36, QED 0.53
Compound (SMILES): CCN(C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCS(=O)(=O)C1
InChIKey: BRHWZDNYISBXQS-DHDCSXOGSA-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 426.49, ALogP 1.9, HBA 6, HBD 0, PSA 91.83, QED 0.67
Compound (SMILES): Cc1cc(SCc2cc(O)nc3ccccc23)nc2ccccc12
InChIKey: NKRRXJOLOGPDFT-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 332.43, ALogP 5.09, HBA 4, HBD 1, PSA 46.01, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: BLWFAEMXLSZWLD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 270.31, ALogP 0.45, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12
InChIKey: WQWWJORRPJJYCY-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.37, ALogP 2.45, HBA 6, HBD 2, PSA 112.51, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: QDUJKCHGZDGURF-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 388.49, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIKey: NRTVLTMKHQXBHF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.42, ALogP 1.4, HBA 4, HBD 3, PSA 118.36, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2C)c1
InChIKey: BCROXFNTKQQIKR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.61, ALogP 3.59, HBA 7, HBD 0, PSA 57.5, QED 0.61
Compound (SMILES): CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1C(C)C
InChIKey: ZNWPRAYOWJVCQE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.28, ALogP 1.72, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): COc1ccc(CCC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: OXHRXNRVMOJYIQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)cc1
InChIKey: JOGUZIOMAVXWEP-QGOAFFKASA-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 336.39, ALogP 2.94, HBA 4, HBD 1, PSA 71.35, QED 0.46
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)Cc1cccc3ccccc13)C[S+]([O-])C2
InChIKey: NXEMPFDSGFQWFN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.5, ALogP 3.73, HBA 4, HBD 1, PSA 69.98, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: LKYSZEMWNWCNAM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.31, ALogP 1.89, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: RVEOXGPEEWNBPN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 499.6, ALogP 3.57, HBA 7, HBD 1, PSA 87.54, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: PPWASGBYXXYOMI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.35, ALogP 3.31, HBA 5, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FMMQTKGJDMMCJJ-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 369.38, ALogP 2.76, HBA 5, HBD 2, PSA 110.57, QED 0.6
Compound (SMILES): CCCNc1cc(COC)nc(-c2ccccc2)n1
InChIKey: XCZWBMGZDSGDRI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.34, ALogP 3.11, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): COc1cc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
InChIKey: XLTOSQBPCROTRY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.4, ALogP 2.66, HBA 5, HBD 2, PSA 84.86, QED 0.88
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc(Br)o2)n1
InChIKey: IPNCFWPSMJZXFO-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 329.22, ALogP 4.05, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: XLWDMCYFGDIPHH-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 479.62, ALogP 1.65, HBA 6, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CCc1ccc(CN(C)Cc2nc(Cc3ccccc3)no2)nc1
InChIKey: XKFLPUFEGBVOFF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.41, ALogP 3.25, HBA 5, HBD 0, PSA 55.05, QED 0.67