lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(N)ccc1N1CCCCC1
InChIKey: RJRZUYFYPOHOCB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.41, ALogP 3.82, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIKey: COXKBBHKKZRRRM-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 248.24, ALogP 1.06, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: APSVSSUNSQDMHX-BQYQJAHWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.31, ALogP 2.89, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: SJNMIOGQBIWUEG-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 430.28, ALogP 3.96, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3nc(C)ccc3c2=O)cc1
InChIKey: VFOAQYFXPYHRPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.51, ALogP 4.2, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): COc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2C(C)C)cc1
InChIKey: IACQADMULBBNMB-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 396.54, ALogP 5.44, HBA 7, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1
InChIKey: VWAAQFHFTMNBBL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.37, ALogP 3.8, HBA 5, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIKey: HXQNIXSQOFTYER-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.41, ALogP 4.59, HBA 5, HBD 2, PSA 72.09, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: SHIPWNKUAXXYKK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.37, ALogP 3.22, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): COc1ccc(CCN(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)N3C)cc1OC.Cl
InChIKey: NLAPAZGJDRYEAC-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 424.52, ALogP 4.28, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1
InChIKey: RMADRUATHQHFPU-NTEUORMPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.3, ALogP 2.68, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: YJEVKZGAQCUGIV-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 327.45, ALogP 3.9, HBA 3, HBD 3, PSA 45.32, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1C
InChIKey: LAHBFUBJLCKTSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 2.24, HBA 4, HBD 2, PSA 50.69, QED 0.66
Compound (SMILES): COCCN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: BEPXBVBGRZKYNI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 217.34, ALogP 0.17, HBA 3, HBD 1, PSA 28.07, QED 0.32
Compound (SMILES): CC(C)COC(=O)CNc1nnc(S)nc1O
InChIKey: IMGMOWNEBKLRAY-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.3, ALogP 0.48, HBA 8, HBD 3, PSA 97.23, QED 0.52
Compound (SMILES): O=C(COC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: VTEGMTYLKZOVGZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.15, ALogP 3.49, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: KIXCLOXRBQEGGX-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 261.35, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): N=C(N)NCCNOS(=O)c1cccc2cnccc12
InChIKey: YFKBCWUDSXVTIF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.35, ALogP 0.26, HBA 5, HBD 4, PSA 113.12, QED 0.26
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1
InChIKey: JCSDDECVMLJQTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.56, ALogP 4.32, HBA 6, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): NC[C@](O)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIKey: WBSMZVIMANOCNX-VIFPVBQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 265.72, ALogP 0.37, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccc(F)cc2)n1C
InChIKey: SCAWTQXZQYFPQG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 381.48, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F
InChIKey: XJUMSEONBAMVST-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 419.5, ALogP 5.32, HBA 3, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1
InChIKey: NATHZAUAVBEFNC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.33, ALogP 2.51, HBA 3, HBD 1, PSA 49.54, QED 0.61
Compound (SMILES): O=c1oc(-c2ccccc2Cl)nc2ccsc12
InChIKey: RVSYWOORIBXTII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.7, ALogP 3.57, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIKey: UNIYTWIFJBIMDG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.42, ALogP 1.83, HBA 10, HBD 0, PSA 109.09, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(Br)s1
InChIKey: CGTDAWQUPBWOLZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 468.35, ALogP 3.37, HBA 6, HBD 1, PSA 89.54, QED 0.42
Compound (SMILES): Cc1ccc(NC(S)=NCCN(C2CCCCC2)C2CCCC2)cc1C
InChIKey: LQKHIQAPCZVYRQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.61, ALogP 5.58, HBA 2, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): CC(C)CCn1c(SCC(=O)OCn2nnc3ccccc3c2=O)nc2ccccc2c1=O
InChIKey: SMRLXMLFWLZBGG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.54, ALogP 2.84, HBA 10, HBD 0, PSA 108.97, QED 0.22
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2ccccc2Br)CC1
InChIKey: VLDVMYJEWWGSOL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.23, ALogP 3, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: LVVUKJSKGIVZET-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 21140 nM (pChEMBL 4.670000076293945)
Descriptors: MW 344.39, ALogP 2.94, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)C[N+]34CCN(CC3)CC4)c2C)cc1.[Cl-]
InChIKey: AEDUYLODSILONU-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.47, ALogP 2.43, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: HQPMSIIFLWETNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.53, ALogP 3.16, HBA 7, HBD 2, PSA 96.45, QED 0.57
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)cc1
InChIKey: AZXMEKFLWDOGOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.5, ALogP 3.02, HBA 4, HBD 1, PSA 55.89, QED 0.87
Compound (SMILES): O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: LQWGYLHVHKZBGL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.45, ALogP 3.59, HBA 5, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: MSEQKMPIPAPCAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.48, ALogP 4.06, HBA 6, HBD 0, PSA 74.6, QED 0.47
Compound (SMILES): CC1CCCCC1NC(=S)NC(=O)c1cccs1
InChIKey: VKIZTLLBEBMLGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.43, ALogP 2.93, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1
InChIKey: ACSWDMVGOCPGIW-ZSOIEALJSA-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 326.31, ALogP 1.95, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2
InChIKey: RMXGRJAGXORPKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.89, ALogP 2.7, HBA 7, HBD 2, PSA 134.33, QED 0.55
Compound (SMILES): COC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: NSVRWUQZQQPFCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.52, ALogP 4.72, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)CCC3)cc1OC
InChIKey: UWHNNZLUWCQCKA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.37, ALogP 3.8, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1Cc1cccs1
InChIKey: YHSJFVFFCXRWQL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.45, ALogP 3.98, HBA 7, HBD 0, PSA 66.76, QED 0.46
Compound (SMILES): O=C1C=C(c2ccccc2)C[C@H](c2cccs2)[C@H]1n1nnc([N+](=O)[O-])n1
InChIKey: HRIMPJVBIURDQV-CZUORRHYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.39, ALogP 3.02, HBA 8, HBD 0, PSA 103.81, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: FBXQBNOGCILJCD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.38, ALogP 3.82, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CCC(C)Sc1nc2c3ccccc3nc-2c(O)n1C
InChIKey: CGFCIHVORLYODM-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 287.39, ALogP 3.67, HBA 5, HBD 1, PSA 50.94, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: DPKIQNRSUDLYPY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.52, ALogP 2.59, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): COCCN1CCn2c(nc3cc(Nc4nnc(C)c5ccccc45)ccc32)C1.Cl
InChIKey: BHGRPRLBPLPIGY-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 388.48, ALogP 3.49, HBA 7, HBD 1, PSA 68.1, QED 0.56
Compound (SMILES): CC1CN(C(=O)c2ccccc2)OC(c2ccc3c(c2)OCO3)O1
InChIKey: UCRUBPDEEMLHSM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.34, ALogP 2.91, HBA 5, HBD 0, PSA 57.23, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@@H]4O[C@@H]([C@H]5ON=C(c6ccccc6Cl)[C@H]54)[C@@H]3C2=O)cc1
InChIKey: BEOMBOUNMHUPDF-AEVHBADWSA-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 408.84, ALogP 2.95, HBA 5, HBD 0, PSA 68.2, QED 0.72
Compound (SMILES): C/C(=C\C(=O)c1sccc1Cl)N(C)C
InChIKey: OTCHHTIPXGJWQX-VOTSOKGWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 229.73, ALogP 3.05, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC1
InChIKey: SQWYQYZISIFVEJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.52, ALogP 0.81, HBA 8, HBD 0, PSA 68.3, QED 0.6
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(N)c1-c1ccccc1
InChIKey: COYLEYRJZHTLTR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.39, ALogP 4.26, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: IDALHZBWBHNQOL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.3, ALogP 3.04, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WEFNGJKGIXEMAB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.94, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnc3n(c2=O)CCS3)c1
InChIKey: KLRGRAWOCMJTLO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.37, ALogP 1.62, HBA 7, HBD 1, PSA 82.45, QED 0.86
Compound (SMILES): CCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1
InChIKey: CZIYMCBFGZBIES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 490.6, ALogP 4.47, HBA 6, HBD 0, PSA 72.22, QED 0.46
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)N1CCOCC1
InChIKey: ZKSULNHWQCLGLE-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 378.48, ALogP 3.11, HBA 5, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: KEBHAGCGNZKVDO-DUXPYHPUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.16, ALogP 2.87, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCCCC2)cc1
InChIKey: NXLJWTIDBNNMJC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.39, ALogP 2.91, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccncc2)cc1
InChIKey: BSYKASCLRFEYJM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.38, ALogP 0.81, HBA 5, HBD 1, PSA 89.4, QED 0.43
Compound (SMILES): COc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1
InChIKey: LDIVLKNMIXBIOU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.59, ALogP 3.25, HBA 9, HBD 2, PSA 123.17, QED 0.42
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccco1
InChIKey: PXKKBCJSETYFNQ-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 329.41, ALogP 3.53, HBA 5, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: DJACQCUNXUHBLB-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 495.94, ALogP 0.89, HBA 7, HBD 2, PSA 123.27, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ADDCDDPNHJPLRL-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 467.47, ALogP 4.94, HBA 5, HBD 2, PSA 101.34, QED 0.26
Compound (SMILES): Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1
InChIKey: KOUSZODOLMDLOR-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.5, ALogP 5.63, HBA 2, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: JBTJTLNEFVICRK-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 337.34, ALogP 0.76, HBA 8, HBD 1, PSA 115.93, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1COc2ccccc2O1
InChIKey: FCUDBLATUCYZEH-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 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)/C(=C/c1ccccc1)C(=O)Nc1ccccc1C
InChIKey: YVTHQSTUWPWCFC-VBKFSLOCSA-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 279.34, ALogP 3.61, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1
InChIKey: BMRMZDQPAPLJEN-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 512.56, ALogP 5.89, HBA 6, HBD 2, PSA 95.12, QED 0.29
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)nc(-c2ccccc2O)n1
InChIKey: USNQRKSMGGJUMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.32, ALogP 4.04, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: ULSQVGOLWMRPTD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 296.35, ALogP 4.15, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCCC3)c(C)o2)c1
InChIKey: XVSIBNUFVPOCLF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.51, ALogP 3.36, HBA 5, HBD 1, PSA 87.42, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)o1
InChIKey: XPCBMCBQSLNOBS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.1, ALogP 3.02, HBA 4, HBD 1, PSA 60.7, QED 0.93
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(N)=C(C#N)C2c1cccs1
InChIKey: ZFZFZUKJOKYBCA-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 376.49, ALogP 4.08, HBA 6, HBD 1, PSA 83.01, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O
InChIKey: DKMHIIJWMGGBBH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.31, ALogP 0.65, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(CCc3ccccc3)cc2n(C)c1=O
InChIKey: MYPACKVXASKRSK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.87, ALogP 3.6, HBA 5, HBD 0, PSA 48.93, QED 0.53
Compound (SMILES): COc1ccccc1[S+]([O-])Cc1ccc(C(=O)O)o1
InChIKey: GPQVZJWVWUMJEE-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 280.3, ALogP 2.29, HBA 4, HBD 1, PSA 82.73, QED 0.85
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1
InChIKey: SJGPTRDNBRAKDG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.45, ALogP 1.41, HBA 7, HBD 1, PSA 94.9, QED 0.85
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc(OC)c1
InChIKey: VQJJKDMFGIFZRZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.56, ALogP 5.57, HBA 5, HBD 1, PSA 60.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC
InChIKey: NTACZPMTJWZPSD-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 364.42, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): COC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: JBCHBLJEPNNTPM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.48, ALogP 3.36, HBA 8, HBD 0, PSA 74.2, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(C(=O)Nc4cccc(F)c4)CC3)CC2)cc1
InChIKey: MJZPAEAHIFSCDM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.5, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCc1ccccc1-2
InChIKey: MHHKIZQIOJHGEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.91, ALogP 5.6, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CN1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1
InChIKey: ZHAAYMOGVCKEQM-BQYQJAHWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.36, ALogP 2.47, HBA 5, HBD 0, PSA 56.3, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1
InChIKey: STQRJOLELXIVSE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.4, ALogP 5.09, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): S=C(c1ccc(OCc2ccccc2)cc1)N1CCCC1
InChIKey: QQULTBOGDLMZGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.42, ALogP 4.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1csc(-c2noc(COc3ccc4c(c3)CCCC4)n2)c1
InChIKey: IQPZUFWBHXUWBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 4.26, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc3nccnc3c2)n1
InChIKey: OIUCYBOEOOSATB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.4, ALogP 3.64, HBA 5, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(COc2ccccc2)cc1
InChIKey: RRWXLRNHKQVOSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.35, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1OC
InChIKey: BKQCVAYICJIEKI-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 406.44, ALogP 3.6, HBA 8, HBD 1, PSA 132.14, QED 0.81