lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(/C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O
InChIKey: IMQSIXYSKPIGPD-CNYRRFOGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 654.84, ALogP 1.89, HBA 11, HBD 9, PSA 208.37, QED 0.15
Compound (SMILES): CSc1nn(Cc2cccc(F)c2)c(N(C(C)=O)C(C)=O)c1S(=O)(=O)c1ccccc1
InChIKey: TWZQOMJBJKANNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.54, ALogP 3.52, HBA 7, HBD 0, PSA 89.34, QED 0.52
Compound (SMILES): CCOc1cc(Cn2c(-c3ccc(O)c(OCC)c3)nc3ccccc32)ccc1O
InChIKey: XQDLZTHUOJVLNA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.47, ALogP 4.96, HBA 6, HBD 2, PSA 76.74, QED 0.46
Compound (SMILES): NCCc1c[nH]c2ccc(OC(=O)C(=O)O)cc12
InChIKey: YJKHKDHQOGQYPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.24, ALogP 0.66, HBA 4, HBD 3, PSA 105.41, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c(F)c1F
InChIKey: UWUAUBSTHKQAQC-AYCWOARQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.59, ALogP 6.22, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1)c1ccco1
InChIKey: FFHBXQHBMMHCGZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451.28, ALogP 5.81, HBA 4, HBD 2, PSA 84.48, QED 0.4
Compound (SMILES): COc1ccc2oc(=O)c(-c3cn4ccc(C)cc4n3)cc2c1
InChIKey: DCCQIFALWAYPOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.32, ALogP 3.42, HBA 5, HBD 0, PSA 56.74, QED 0.53
Compound (SMILES): CCOCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: DZSJFMVANDCLIT-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 296.33, ALogP 2.37, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1
InChIKey: JUTBSFDHDJQJDI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.43, ALogP -0.11, HBA 6, HBD 2, PSA 115.57, QED 0.76
Compound (SMILES): O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1cccc(F)c1
InChIKey: PVICBEQSVACSPG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 335.36, ALogP 1.3, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)/C=C/c1cccs1
InChIKey: BOGUXQRPOYZENQ-CMDGGOBGSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.37, ALogP 2.95, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: BPUOHSNLBQSJJC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.42, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc3o2)cc1
InChIKey: YJYLEECQXFKHOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.5, ALogP 4.42, HBA 6, HBD 1, PSA 82.82, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(F)cc2)cc1
InChIKey: KVKWNOHSHBXGAF-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 412.46, ALogP 1.89, HBA 6, HBD 2, PSA 115.56, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)CC2CC3CCC2C3)cc1OCC
InChIKey: XTNYHNVZUVZFCG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.51, ALogP 3.71, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): Cn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: UYMYNDOCDSOBQV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9133 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.54, ALogP 3.21, HBA 5, HBD 1, PSA 59.27, QED 0.5
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1)c1ccccc1
InChIKey: ZXUSASSIAZYYIC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.57, ALogP 4.69, HBA 6, HBD 1, PSA 91.02, QED 0.38
Compound (SMILES): O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1Cc1ccccc1F
InChIKey: NRSLCMVONQCYGR-XDHOZWIPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.37, ALogP 3.85, HBA 3, HBD 1, PSA 54.34, QED 0.55
Compound (SMILES): Cn1nc([N+](=O)[O-])c(C(C#N)c2ccccn2)c(Cl)c1=O
InChIKey: ZYSJYQBAWUHFAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.68, ALogP 1.39, HBA 7, HBD 0, PSA 114.71, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\N)c1ccccn1
InChIKey: UOFDUGZZJBYOJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.28, ALogP 1.57, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c1
InChIKey: OWMWIIDHOAZCGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.47, ALogP 3.93, HBA 7, HBD 3, PSA 106.24, QED 0.59
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)CC)C1
InChIKey: QDGQQVKEGSTPRU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.48, ALogP 2.53, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1
InChIKey: KLEPRYRYQKKFSR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.55, ALogP 3.94, HBA 7, HBD 0, PSA 67.61, QED 0.67
Compound (SMILES): O=Cc1c[nH]c2cccc(OCc3ccccc3)c12
InChIKey: WURDDLFAUSUSLT-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 251.28, ALogP 3.56, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2
InChIKey: ISXWVRSKIUKENI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.89, ALogP 3.87, HBA 6, HBD 2, PSA 97.36, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: DTOAFCCMUXLODC-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 400.46, ALogP 4.04, HBA 5, HBD 3, PSA 113.33, QED 0.6
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NCc1ccco1
InChIKey: IBMIFKNYUYKWBQ-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 280.78, ALogP 3.1, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(C)cc23)C1
InChIKey: YXMAJKSZOJDGDR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.46, ALogP 2.48, HBA 6, HBD 2, PSA 100.73, QED 0.72
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCN(C(=O)c4ccccc4)CC3)C2=O)c1
InChIKey: XCWGZOSSKFXELL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.44, ALogP 2.08, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2c1sc1ccccc12
InChIKey: CTWCPXCRINTRER-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.47, ALogP 3.28, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(Cc3cccc4cccnc34)C2)o1
InChIKey: IRUNKAFOIOTZLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.52, ALogP 4.44, HBA 4, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): COc1ccccc1-n1c(C)cc(C=O)c1C
InChIKey: LJUKIOLDWAYBCI-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 229.28, ALogP 2.92, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIKey: CFLXHSWOEMHUEV-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.76, ALogP 2.28, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): O=C1c2ccccc2NC(c2ccco2)N1NS(=O)(=O)c1ccccc1
InChIKey: QNOUUJYNWOHGAU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.4, ALogP 2.74, HBA 5, HBD 2, PSA 91.65, QED 0.74
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCc1ccccc1-2
InChIKey: WQMGKVCBGMZBHL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.37, ALogP 3.7, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)N1CCC2(CC1)OCCO2
InChIKey: VRBDHBXNDZOTMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 0.78, HBA 5, HBD 0, PSA 68.31, QED 0.8
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NC2CC2)cc1
InChIKey: FSCCWBJLKASWLH-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 264.35, ALogP 2.26, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccc2c(c1)OCCO2
InChIKey: VWKVXFWMOAXLET-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.45, ALogP 2.69, HBA 9, HBD 1, PSA 103.53, QED 0.49
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc3c(cc21)OCCO3
InChIKey: ZNNRCNVEWIOMNY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.48, ALogP 4.37, HBA 6, HBD 0, PSA 66.76, QED 0.43
Compound (SMILES): CN(C)CCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: RGXIZYCMZRSMQS-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 327.5, ALogP 4.11, HBA 4, HBD 0, PSA 21.06, QED 0.77
Compound (SMILES): COC(=O)c1sc2ncn(-n3c(C)ccc3C)c(=O)c2c1C
InChIKey: BAJYIOPMPPBPEQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 2.28, HBA 7, HBD 0, PSA 66.12, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=NC#N)SC)cc1
InChIKey: GXWOATZCUAMZDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 235.31, ALogP 2.7, HBA 4, HBD 1, PSA 57.41, QED 0.5
Compound (SMILES): CCc1nnc2c3ccccc3nc(Nc3ccc(F)c(Cl)c3)n12
InChIKey: ACMFQRATSNZCDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.78, ALogP 4.38, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)c(C#N)c2c3ccccc3ccn12
InChIKey: KTMRRWGCJVLRDE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.31, ALogP 3.45, HBA 4, HBD 0, PSA 54.5, QED 0.67
Compound (SMILES): CC(C)CC1C(C#N)=C(N)Oc2[nH]nc(-c3cccs3)c21
InChIKey: ZZEUZWUNTMWSNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.39, ALogP 3.35, HBA 5, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(C)cc3)n3ccccc23)cc1OC
InChIKey: ALUUGUOOUKXMFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.48, ALogP 4.33, HBA 6, HBD 2, PSA 95.06, QED 0.44
Compound (SMILES): COc1ccc(CN2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: IJRSEIDLNQDTRP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.87, ALogP 4.6, HBA 3, HBD 1, PSA 41.15, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: YYPDMYNBXXIBFD-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 430.53, ALogP 2.95, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)NCc3ccc(OC(C)C)cc3)c3ccccc32)cc1
InChIKey: ZQCHSNMLRHIHMS-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 440.59, ALogP 6.03, HBA 3, HBD 1, PSA 43.26, QED 0.35
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: XAXDTFNVBZJCLK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 5.62, HBA 5, HBD 2, PSA 83.81, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1
InChIKey: BHWBHFOCUIYOJA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.36, ALogP 1.24, HBA 4, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1OC
InChIKey: NFTSKVSHKXMMEI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.49, ALogP 2, HBA 6, HBD 0, PSA 85.38, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1
InChIKey: QNAZRVQCNZKIMM-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 360.41, ALogP 4.48, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): Br.Cc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1
InChIKey: UKQZVFCASBSXST-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.57, ALogP 4.96, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1Cl
InChIKey: NZTFKFSZZUXLOD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 325.77, ALogP 3.15, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)oc2cc(OS(C)(=O)=O)ccc2c1=O
InChIKey: KFJNGIKNWQUZAN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.36, ALogP 3.83, HBA 6, HBD 0, PSA 82.81, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1OC
InChIKey: FQBGFRTUAOHRCD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.61, ALogP 2.2, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COCCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1
InChIKey: ZDFPXHBVRDFAJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.53, ALogP 3.75, HBA 5, HBD 1, PSA 52.52, QED 0.3
Compound (SMILES): COc1ccccc1-c1nn2c(C(F)(F)F)nnc2s1
InChIKey: DKEGOMQFEWEYLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 2.88, HBA 6, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1
InChIKey: CDRPPIDMSYXPCL-QFIPXVFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.51, ALogP 3.14, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(C)cc1
InChIKey: UMASFEDIHMXBAY-CIAFOILYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.47, ALogP 4.83, HBA 5, HBD 2, PSA 108.65, QED 0.38
Compound (SMILES): COc1ccc(NC2=C(C(C)=O)C(c3ccc(N(C)C)cc3)C(C(C)=O)C(C)(O)C2)cc1
InChIKey: RFOIDJZODOFUNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.55, ALogP 4.16, HBA 6, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2cccs2)cc1
InChIKey: PWUMBHBEMPVZQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.57, ALogP 3.17, HBA 7, HBD 1, PSA 107.88, QED 0.52
Compound (SMILES): COc1ccccc1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: WQULJEMYRYRUGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.62, ALogP 3.43, HBA 6, HBD 1, PSA 97.71, QED 0.54
Compound (SMILES): CC(=O)c1cccc(N=Nc2c(C)[nH]c3ccccc23)c1
InChIKey: ZWNWPKLMFFQGHG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.33, ALogP 5.09, HBA 3, HBD 1, PSA 57.58, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIKey: DHFACDGNHMBTEX-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 500.67, ALogP 3.49, HBA 5, HBD 2, PSA 98.82, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3C)c(OC)c1
InChIKey: DUFUEYZYKLYLMP-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 285.31, ALogP 2.12, HBA 7, HBD 1, PSA 74.09, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: FEOXOHPXLUFMCN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.5, ALogP 4.82, HBA 3, HBD 1, PSA 28.07, QED 0.45
Compound (SMILES): CC(C(=O)O)N1CCCCC1.Cl
InChIKey: YYSCWMPFKRPNAF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 157.21, ALogP 0.95, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: DOEWDSDBFRHVAP-WAPJZHGLSA-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 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccccc1Cl
InChIKey: VRKWPLRQIZCAKP-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 362.77, ALogP 2.65, HBA 5, HBD 1, PSA 98.54, QED 0.46
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIKey: UEAMWLABGJQMPR-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 460.99, ALogP 4.62, HBA 7, HBD 1, PSA 78.27, QED 0.35
Compound (SMILES): Brc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1
InChIKey: IGKCHCRBHSDDCQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.3, ALogP 2.69, HBA 6, HBD 1, PSA 66.93, QED 0.69
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3ccccc3s2)s1
InChIKey: BIANSDCFCZPMCM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.47, ALogP 3.44, HBA 7, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSc1nc(C)c(C)c(C)c1C#N
InChIKey: IKXMQWJSRINLOH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.88, ALogP 4.57, HBA 4, HBD 1, PSA 65.78, QED 0.81
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: LMLVCXMPQDNAAN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.56, ALogP 3.42, HBA 7, HBD 1, PSA 88.33, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1C
InChIKey: SQXJYABHHWSKMV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.59, ALogP 3.68, HBA 5, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)C(C)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: YTRQFMFRCAFOIS-PLNGDYQASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.62, ALogP 4.86, HBA 4, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21
InChIKey: JBADYEUXUHVJRZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.56, ALogP 4.76, HBA 5, HBD 0, PSA 59.38, QED 0.57
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccc(Cl)cc21
InChIKey: TXEYQNNFSKRBJV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.91, ALogP 2.65, HBA 6, HBD 0, PSA 60.77, QED 0.73
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4cc(Cl)cc(Cl)c4Cl)[nH]c3C2=N1
InChIKey: YYDHUJWLNPIBDS-MRVPVSSYSA-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 398.68, ALogP 4.45, HBA 3, HBD 1, PSA 64.59, QED 0.76
Compound (SMILES): CCCC(NC(=O)CCl)c1ccccc1
InChIKey: FIVPETANTXQLAD-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 225.72, ALogP 2.88, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)C2O
InChIKey: SLYDIPAXCVVRNY-BBJHAQHQSA-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 431.44, ALogP 0, HBA 8, HBD 4, PSA 142.39, QED 0.27