lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NNC(=O)c1cccc(F)c1)c1cc2ccccc2oc1=O
InChIKey: QVCGONQNRNSBTG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.3, ALogP 2.19, HBA 4, HBD 3, PSA 95.19, QED 0.29
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIKey: ZUFJYRMOVXEQIB-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 368.86, ALogP 3.76, HBA 4, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): COc1ccc(CCN2C(=O)N(c3ccc(C)cc3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: VMAMIFVKARIQOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.56, ALogP 4.42, HBA 5, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): COCCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C)n1
InChIKey: DBSIXBYBGAUTMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.37, ALogP 3, HBA 6, HBD 2, PSA 106.39, QED 0.43
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccccn1)c1nnnn1C1CCCCC1
InChIKey: GTVQYKPXRIFCLS-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 376.51, ALogP 4.18, HBA 6, HBD 0, PSA 59.73, QED 0.62
Compound (SMILES): Cc1cccc([C@H]2[C@@H]3C=CCC[C@@H]3C(=O)N2Cc2ccccc2)c1
InChIKey: BNFMTZLLEGRCHO-HKBOAZHASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 4.66, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=Cc1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: BGRFHHVVAOWQAA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.3, ALogP 3.67, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): O=C(CCc1nc2ccccc2s1)c1ccccc1
InChIKey: KJZDZSKCFBHGIQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.35, ALogP 4.11, HBA 3, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DCOCNDWEMRLFRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.49, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1
InChIKey: DQZJTVYWHHCSGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.48, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: XFSYAEAZUAFUCV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.46, ALogP 1.12, HBA 7, HBD 2, PSA 119.64, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)cc1OC
InChIKey: ADPAWRJLLBMFFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.38, ALogP 1.9, HBA 6, HBD 5, PSA 129.15, QED 0.39
Compound (SMILES): CN(C)c1ccnc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: HRCCUOJXCGWDAT-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 297.38, ALogP 3.18, HBA 5, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)COc4ccccc4F)ccc3o2)c1
InChIKey: ZVQLQCFFAPITOT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1
InChIKey: VDSUOWSPZRTSKD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.79, ALogP 3.41, HBA 7, HBD 1, PSA 97.08, QED 0.67
Compound (SMILES): C/C=C/c1ccc(OCCOCCOc2cccc3cccnc23)c(OC)c1
InChIKey: BLUMOMVZXNVWPT-ZZXKWVIFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.46, ALogP 4.75, HBA 5, HBD 0, PSA 49.81, QED 0.48
Compound (SMILES): COC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3)sc2nc1C(OC)OC
InChIKey: WKIGUIQUAPMLPK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.87, ALogP 3.84, HBA 8, HBD 1, PSA 100.74, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCC(=O)N1C(C)C
InChIKey: XUXINLLDYXPULH-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.26, ALogP 2.47, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1
InChIKey: URMICQPIZHBGEI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1
InChIKey: DGMKFQYCZXERLX-OAHLLOKOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.42, ALogP 2.3, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1
InChIKey: MOSOSUPDUHNNDQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.38, ALogP 2.66, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1
InChIKey: IEWDISXALSAZQR-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 342.42, ALogP 3.25, HBA 6, HBD 1, PSA 91.81, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: CEOSAAZXFHTXSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.31, ALogP 3.36, HBA 4, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CCn1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: KXFYXFVWCIUKDR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.39, ALogP 3.55, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O
InChIKey: YHASDVHEIVBFTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.19, ALogP 4.21, HBA 4, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)NCc3ccco3)nc21
InChIKey: PLBYPFPYXDTYAM-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 458.59, ALogP 4, HBA 9, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccccc3Cl)c21
InChIKey: XUMZTMHKKMRAKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.8, ALogP 3.92, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FPXRFFCKWPPNEV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 289.36, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): COc1cccc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)c1
InChIKey: NEPCTPJQIWLWER-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.52, ALogP 4.02, HBA 6, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: AGDQZJPULREBJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.28, ALogP 3.31, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(C)c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KMWYDCVNXCAKNT-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 376.46, ALogP 3.24, HBA 7, HBD 0, PSA 57.62, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)s2)cc1
InChIKey: UCKPTQCHQBAJIB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 342.45, ALogP 3.64, HBA 6, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ALMHXOQIZHDANH-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 3.04, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): N#C/C(=C1/CCCCCN1)c1nnc2n1CCCCC2
InChIKey: RXLGCDURRDYQSF-OUKQBFOZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.37, ALogP 2.4, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)COC(=O)CC)cc1
InChIKey: ZNENUYCVXAXBJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 2.22, HBA 4, HBD 0, PSA 52.6, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Cl)s1
InChIKey: QAZJWBOFOALBQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.74, ALogP 1.69, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)o1
InChIKey: SQGWJPOFYLKGCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.36, ALogP 1.81, HBA 4, HBD 2, PSA 102.4, QED 0.88
Compound (SMILES): COCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIKey: UGLQKIDQJKBUNJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 440.46, ALogP 1.66, HBA 8, HBD 1, PSA 125.47, QED 0.29
Compound (SMILES): CNc1nc2c3ccccc3n(C(C)=O)c2s1
InChIKey: QVQCASZGYCRDCC-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 245.31, ALogP 2.95, HBA 5, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COC(=O)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4
InChIKey: SIJCKKFBAXSRGD-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 458.57, ALogP 3.26, HBA 11, HBD 0, PSA 96.43, QED 0.34
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIKey: QYKKKKDXEWONTP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.48, ALogP 2.21, HBA 6, HBD 0, PSA 75.76, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: JMRLNFAMJMGKAM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495, ALogP 5.57, HBA 4, HBD 1, PSA 79.62, QED 0.35
Compound (SMILES): O=C(OC1CCCCC1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: PAEBNEQLSFRKPA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.44, ALogP 4.69, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCSCCCC(=O)O
InChIKey: DBNZPPFTPCELJG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 148.23, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): Cc1cc2ncn(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2cc1C
InChIKey: JCJVKOMWHQRYJV-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 400.27, ALogP 5.61, HBA 5, HBD 0, PSA 60.92, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CN2N=C(c3ccc(Cl)cc3)CCC2=O)cc1
InChIKey: XHNBBTNFFTWNDM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.85, ALogP 2.99, HBA 4, HBD 1, PSA 71, QED 0.83
Compound (SMILES): Cc1nnc2sc(SCc3ccccc3Cl)nn2c1=O
InChIKey: IVDFQHLUQJYIJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.82, ALogP 2.8, HBA 7, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: RIJJJSYFNVSOLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.53, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.52
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccco3)C(S)=NCC3CCCO3)cc2c1
InChIKey: NGKSORYRQGHIND-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OCC(C(=O)O)O2
InChIKey: ZOUUZKCPXBOBDO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.27, ALogP 2.21, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1
InChIKey: VBPBUUPBUUIGCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.62, ALogP 5.04, HBA 8, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
InChIKey: CSODQBPDJVOVMB-ZSOIEALJSA-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 434.34, ALogP 3.68, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: VJQDPMTZRLUYHC-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 472.43, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: WPLDGUKQKSYDCD-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 427.51, ALogP 4.06, HBA 6, HBD 1, PSA 92.51, QED 0.52
Compound (SMILES): Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2c1
InChIKey: GIFWDRNCIBUXRZ-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 471, ALogP 5.53, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: JLIZTFPVKKSYSJ-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 467.62, ALogP 4.3, HBA 7, HBD 0, PSA 91.88, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)CC1
InChIKey: AGIHWURHXLZWOW-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 442.5, ALogP 1.91, HBA 9, HBD 1, PSA 113.68, QED 0.47
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1
InChIKey: XEZFWWGGXLFVFR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.64, ALogP 5.08, HBA 4, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: DIMIQKPBENMXBU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.43, ALogP 4.63, HBA 4, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)nc1
InChIKey: RZHOYJOWHFGCJD-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 281.36, ALogP 3.6, HBA 4, HBD 0, PSA 51.81, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3n2CCO)cc1
InChIKey: DFMOWNVDYYEOBW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.32, ALogP 1.86, HBA 5, HBD 3, PSA 90.09, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)CC(=O)N2CCOCC2)cc1
InChIKey: JURCFXWVYUPOJP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 425.51, ALogP -0.3, HBA 6, HBD 0, PSA 96.46, QED 0.62
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2oc1=O
InChIKey: FOEGEQQPOKZIAB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 224.6, ALogP 2.14, HBA 3, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C)on2)c1
InChIKey: WTCJAYUONBRKOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 231.25, ALogP 2.94, HBA 3, HBD 2, PSA 67.16, QED 0.83
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: AGLLQWWPDZESIT-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 435.39, ALogP 3.85, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)NCCC2=CCCCC2)cc1
InChIKey: LLHOXTVMJXVYPQ-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 273.38, ALogP 3.38, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2ccccc2Br)CC1
InChIKey: UMUUFTOZPBHDKR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.28, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O
InChIKey: GDSJDLDACIBZOS-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 378.39, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(C)CC5)CC4)nnc(C)c3c2C)cc1
InChIKey: RJNJEWSDEPVGRC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.6, ALogP 3.92, HBA 7, HBD 0, PSA 76.38, QED 0.59
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: BDHYQZLCEYRYHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.95, ALogP 3.97, HBA 2, HBD 2, PSA 27.3, QED 0.78
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1cc(Cl)ccc1Cl
InChIKey: FZDDVZZXAZUWIZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 68840 nM (pChEMBL 4.159999847412109)
Descriptors: MW 475.19, ALogP 4.98, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): COc1ccc(C2SCC(=O)N2c2nc3ccccc3s2)cc1
InChIKey: OPOFGSVKVBXFMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.45, ALogP 4.08, HBA 5, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Cc1ccccc1N1C(=O)CC(=O)NC1=O
InChIKey: PDTAPBCSMRZOLO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.21, ALogP 0.97, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCN1C(=O)CN(CCc2ccccc2)C(=O)C1c1ccc(OC)cc1
InChIKey: SPXGVJOEEKVQDZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.49, ALogP 3.45, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(OC(C)C(=O)OCC)cc12
InChIKey: FSZHIOMSPVQYSJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.24, ALogP 4.01, HBA 6, HBD 0, PSA 74.97, QED 0.68
Compound (SMILES): CC(C)C(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1
InChIKey: FUGOKKXRXWUQCT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.42, ALogP 3.09, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1ccc(C2(C(N)=O)CCCCC2)cc1OC
InChIKey: ZUYMXBMGAFZKDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.34, ALogP 2.39, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): Nc1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: USQRMNOUCPYXHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.31, ALogP 1.61, HBA 6, HBD 2, PSA 86.93, QED 0.69
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2c1ccc1ccccc12
InChIKey: QTUBLJQKQPSHAO-ZRDIBKRKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.34, ALogP 5.12, HBA 2, HBD 0, PSA 30.21, QED 0.48
Compound (SMILES): O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1
InChIKey: WOPRJCGEUORFAE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.35, ALogP 3.16, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): Cc1ccc(C2=C/C(=C(/CCC(=O)O)c3ccc(C)cc3)C(=O)N2)cc1
InChIKey: ABSIBCLQUQBAGW-VHEBQXMUSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 347.41, ALogP 4.09, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): Cc1ccsc1CN(C)C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SCOUCIYGYNYIAG-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 337.44, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): NC(=O)C1CCN(C2CC(=O)NC2=O)CC1
InChIKey: KWZGBALFRUJOBU-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 225.25, ALogP -1.4, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: ZZNWVXVHULEUDE-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 376.41, ALogP 4.76, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: BUNKYNWXSINAHP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.49, ALogP 2.45, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)cccc1[N+](=O)[O-]
InChIKey: PJVJJNVITAUWGX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 260.25, ALogP 2.43, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: DXUACWQWQDJZMY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.18, ALogP 2.67, HBA 4, HBD 0, PSA 73.35, QED 0.45
Compound (SMILES): O=P(COCCO)(c1ccccc1)c1ccccc1
InChIKey: GGNWKQVPYGFWFU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.27, ALogP 1.97, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O
InChIKey: LPJQFAFGDJZOPU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.49, ALogP 2.88, HBA 5, HBD 1, PSA 77.1, QED 0.72