lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(O)CNc1nc2ccccc2n1CC(=O)NCC(F)(F)F
InChIKey: OSVAJVAPXSNJPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.31, ALogP 1.51, HBA 5, HBD 3, PSA 79.18, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2C)CC1
InChIKey: UVDMCAVZGBWMOW-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 403.53, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCOC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1
InChIKey: FXTLXNUENAQMGX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.44, ALogP 3.9, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1
InChIKey: LWDDWCHJWIQDIP-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 347.43, ALogP 2.91, HBA 8, HBD 1, PSA 85.84, QED 0.52
Compound (SMILES): CCOP(=O)(Cl)Cl
InChIKey: YZBOZNXACBQJHI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 162.94, ALogP 2.61, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2C)c1
InChIKey: CBWQVFOXOWFQPI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.6, ALogP 2.74, HBA 6, HBD 0, PSA 86.96, QED 0.7
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2
InChIKey: GOVAPBKDCLYKBI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.58, ALogP 2.32, HBA 7, HBD 2, PSA 110.8, QED 0.7
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: CUWXJFCSNROABJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.95, ALogP 3.56, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(O)CNCCNCc1c(OCc2ccccc2)ccc2ccccc12.Cl
InChIKey: GCGOMCKFASPXNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.49, ALogP 3.48, HBA 4, HBD 3, PSA 53.52, QED 0.48
Compound (SMILES): Cc1ccccc1CN1C(=O)C2(OCCCO2)c2ccccc21
InChIKey: WDVLGSGAWYHFNN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.36, ALogP 3.13, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1
InChIKey: SMDPEVDRZSSLLG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.57, ALogP 2.72, HBA 5, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc([N+](=O)[O-])o1
InChIKey: JLZOTRINRSGRLQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.39, ALogP 2.61, HBA 6, HBD 1, PSA 122.76, QED 0.63
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)cc2c1
InChIKey: JDHNYECBKRLPNP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.58, ALogP 4.21, HBA 8, HBD 1, PSA 89.19, QED 0.45
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1
InChIKey: BQCQAQQJZNVOGB-GTFGCAHESA-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 517.54, ALogP 2.12, HBA 9, HBD 0, PSA 114.81, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)n2)cc1)c1ccccc1F
InChIKey: PYMCHKRTMDXLND-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 503.49, ALogP 2.31, HBA 8, HBD 1, PSA 126.46, QED 0.43
Compound (SMILES): CCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)OCC)c1C
InChIKey: SSODWWCWPZPMSH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.45, ALogP 2.49, HBA 10, HBD 1, PSA 124.78, QED 0.58
Compound (SMILES): CCOc1ccc(C)cc1S(=O)(=O)Nc1cc(OC)c(Cl)cc1OC
InChIKey: RGLNKGKXMVVKEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.87, ALogP 3.87, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cnn(C)c2C)CC1
InChIKey: JPPGWFGJOVWPJV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 398.51, ALogP 2.67, HBA 6, HBD 1, PSA 68.62, QED 0.78
Compound (SMILES): COc1ccc(CN(C)Cc2c(O)ccc3ccccc23)cc1
InChIKey: USRGFBQVNBTJOE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.39, ALogP 4.19, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OCFSEPBSLYJRJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.6, ALogP 6.11, HBA 6, HBD 1, PSA 93.93, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1
InChIKey: FVNXUDNXRWMPSG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 1.84, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=c1c2c3c(sc2n2cnnc2n1CCc1ccccc1)CCCC3
InChIKey: PSLYHFBBRPAZSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.45, ALogP 3.23, HBA 6, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): O=C(Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1)Nc1ccc2c(c1)OCO2
InChIKey: WWKLRPVJFDHZRA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.55, ALogP 2.86, HBA 9, HBD 2, PSA 120.26, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: IUSKODVEAJAQAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
InChIKey: XWLKCYUAGDQDCP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.79, ALogP 3.21, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc(F)cc1
InChIKey: VCMBBOYEMGIVFC-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 244.27, ALogP 2.88, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1
InChIKey: CVPXXNOBDFJVRA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 4.6, HBA 5, HBD 1, PSA 62.35, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: GWJJQVODABIMGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.43, ALogP 1.96, HBA 9, HBD 1, PSA 92.31, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1OC
InChIKey: JRGIBQHORXEBTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.42, ALogP 2.98, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: SLEIYYZBIUNMAV-JLHYYAGUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.92, ALogP 5.69, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C1CCCCC1
InChIKey: DJJMUKJWRVTIJI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.41, ALogP 2.87, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1ccc(C)c(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)NCC2CCCO2)c1
InChIKey: ZKZXBLKRFDXFOT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 470.56, ALogP 2.06, HBA 10, HBD 3, PSA 135.28, QED 0.42
Compound (SMILES): NC(=O)CN1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: UNZBIXIRXYCTSE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.36, ALogP 0.13, HBA 3, HBD 2, PSA 78.67, QED 0.76
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCN(c5cccc(C)c5)C(C)C4)ncnc32)cc1
InChIKey: BBVQLXJRQLXUIF-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 414.51, ALogP 3.85, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: JXVJNBCLPZAWOF-AWEZNQCLSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.38, ALogP 3.26, HBA 2, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NCc2ccco2)o1
InChIKey: FXHBMOWNAZBSSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.21, ALogP 2.11, HBA 3, HBD 1, PSA 55.38, QED 0.83
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: LMLPIOARKOERQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.29, ALogP 4.7, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): CC1CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC(C)O1
InChIKey: WRAPDKKJWYYHSI-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 390.46, ALogP 2.8, HBA 5, HBD 2, PSA 95.94, QED 0.82
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: KNENWQSSZCOMFI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.32, ALogP 0.15, HBA 6, HBD 0, PSA 81.75, QED 0.79
Compound (SMILES): Cc1occc1C(=O)Nc1ccccc1C(=O)O
InChIKey: MDRZZFBPVFJTIQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.23, ALogP 2.54, HBA 3, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1
InChIKey: JDULCTZIBSYMEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.53, ALogP 2.3, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): CCn1cc(C(=O)NC2CCc3ccccc32)c(=O)c2ccc(C)nc21
InChIKey: UPWXYKZNRJQDSU-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 347.42, ALogP 3.14, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): O=C(CCc1ccccc1)N1CCCC1
InChIKey: AJQCDEYAAFXBBP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 203.29, ALogP 2.24, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIKey: IFKHJYZMEFGHLK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.61, ALogP 3.74, HBA 10, HBD 1, PSA 84.59, QED 0.42
Compound (SMILES): N#Cc1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIKey: MTQGGSQLIQNBPN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.39, ALogP 3.47, HBA 3, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): Cc1nc2cc(-c3nc4ccccc4o3)ccc2[nH]1
InChIKey: FAUHDDWHOPTTHL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 249.27, ALogP 3.68, HBA 3, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(Cc2c(F)cccc2Cl)C1
InChIKey: AUECHIJNWUINNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.77, ALogP 3.25, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1Cl
InChIKey: CAUDTAUQONRQOQ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.72, ALogP 4.15, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C
InChIKey: MPVODKSJVLQQNI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.53, ALogP 4.04, HBA 6, HBD 2, PSA 110.53, QED 0.57
Compound (SMILES): CCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIKey: AUXZIOWDXVZZEA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.55, ALogP 2.87, HBA 4, HBD 2, PSA 99.34, QED 0.67
Compound (SMILES): CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2sccc21
InChIKey: YKADOOIFTVIBPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.59, ALogP 4.96, HBA 4, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)s1
InChIKey: OMQZRJFSQMIWGD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.51, ALogP 3.63, HBA 7, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: UFLYHCIKJKWSKZ-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 457.55, ALogP 4.26, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): CC1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1
InChIKey: AYDCDZWEDVGGHQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.4, ALogP 1.86, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC
InChIKey: YXTAEVFPCWHSAU-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 395.48, ALogP 3.7, HBA 6, HBD 2, PSA 74.59, QED 0.76
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCc1ccccn1
InChIKey: DLAZWXOMRGULQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 1.7, HBA 3, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
InChIKey: KGJCCPODZRIMJD-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.51, ALogP 4.02, HBA 9, HBD 0, PSA 102.45, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1OC
InChIKey: DYKWEDBDEJYMHJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.54, ALogP 3.29, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1
InChIKey: QJZZXTSOTHZWLG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.36, ALogP 4.03, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)sc(C(C)=O)c1C
InChIKey: QZQPPBCDWDSXNA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 539.61, ALogP 5, HBA 9, HBD 1, PSA 107.36, QED 0.15
Compound (SMILES): COc1ccc(C)cc1N=C(S)NNC(=O)c1c(Br)cnn1C
InChIKey: SNWMANMTUVGILJ-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 398.29, ALogP 2.35, HBA 5, HBD 3, PSA 80.54, QED 0.32
Compound (SMILES): C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: MFFJBZONRKHFPV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.56, ALogP 4.89, HBA 6, HBD 0, PSA 51.96, QED 0.25
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12
InChIKey: CSNJGPBXEUIPQL-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 286.72, ALogP 4.04, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ccc(N3C(=O)CCC3=O)cc2[N+](=O)[O-])cc1
InChIKey: ZUWVOGFZBXYLEP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.35, ALogP 3.39, HBA 6, HBD 1, PSA 101.78, QED 0.48
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)N1CCCC1
InChIKey: VWDWMWQMFQZQOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.52, ALogP 3.3, HBA 6, HBD 0, PSA 63.91, QED 0.58
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: ZUYQYWRFKRNDAV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.51, ALogP 3.76, HBA 5, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1
InChIKey: ODJLSCFRUNIAJB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.77, ALogP 3.05, HBA 4, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O
InChIKey: DUAXVZKQZYCYOC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 525.05, ALogP 3.55, HBA 8, HBD 1, PSA 110.6, QED 0.53
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(Cl)cc1
InChIKey: PQYZQPSVUBGXDH-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 295.72, ALogP 2.16, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CN(C)CCNCc1ccc(OC2CCCC2)cc1.Cl
InChIKey: LJKNVVOTGPQTAC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.4, ALogP 2.66, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccnc2)c1
InChIKey: NMJAUHAIMXYPSJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 1.89, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): C=CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIKey: UJMWRSJYYDFUTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.44, ALogP 3.35, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): CCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIKey: OVAVAXJBIFQPCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.52, ALogP 4.37, HBA 6, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): Cc1cccc(Nc2nnc(S)s2)c1C
InChIKey: NHCVLGDUKSMZAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 237.35, ALogP 3.19, HBA 5, HBD 2, PSA 37.81, QED 0.79
Compound (SMILES): CCc1ccc(CNCCc2ccc(F)cc2)cc1
InChIKey: BBSSWYSCTKZXFZ-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 257.35, ALogP 3.72, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cc(C)nc(N(C#N)Cc2cccc([N+](=O)[O-])c2)n1
InChIKey: BEVSUXAXYHSDHU-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 283.29, ALogP 2.49, HBA 6, HBD 0, PSA 95.95, QED 0.37
Compound (SMILES): Cc1ccn2c(=O)cc(C)nc2c1
InChIKey: PGSBLIOCWDIEIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 174.2, ALogP 1.31, HBA 3, HBD 0, PSA 34.37, QED 0.6
Compound (SMILES): COc1cccc(C(=O)NCCSCc2c(F)cccc2Cl)c1
InChIKey: BVZPPYXWQRQIJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.85, ALogP 4.15, HBA 3, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C
InChIKey: GFGCQEDWLTXSCR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.32, ALogP 2.74, HBA 3, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): Cc1cc(-c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIKey: UFFRXKCBFTZHIG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.48, ALogP 5.98, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCCCC3C)n2)cc1
InChIKey: SXORXEDYBXYZMG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.51, ALogP 2.6, HBA 5, HBD 1, PSA 67.23, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1
InChIKey: QHVGYFWUTXUZNX-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 288.35, ALogP 2.08, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
InChIKey: LMDMVYFZRVVNRS-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 398.87, ALogP 3.11, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1
InChIKey: BTCDBQRBHUWBDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.52, ALogP 4.84, HBA 6, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(S)=Nc2ccccc2C)cc1OC
InChIKey: ZUJHIDPCIFDRDB-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.56, ALogP 5.33, HBA 4, HBD 2, PSA 71.36, QED 0.28
Compound (SMILES): O=C(Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O)C1CCCCC1
InChIKey: BQOODHWDPCRYKM-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 365.41, ALogP 3.85, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1cc(CN(C)C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)o2)on1
InChIKey: RCOSTOMDMOCYKC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.38, ALogP 3.57, HBA 6, HBD 0, PSA 85.26, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: NRGBKALCFMHYOE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.47, ALogP 3.64, HBA 7, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): CCCCCn1c(CCCNC(=O)c2ccccc2OC)nc2ccccc21
InChIKey: MZWXSFZXOVNJCB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1
InChIKey: ZRQCZDZMWIWLQS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 475.6, ALogP 5, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12
InChIKey: NKCJLLSGDIRBCN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.49, ALogP 2.55, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)s2)c(C)c1
InChIKey: MUEWAAYXBZKZJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.42, ALogP 3.19, HBA 5, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CC(C#N)Sc1ncnc2sc3c(c12)CCC3
InChIKey: JBSDUXRWBDYOGT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.38, ALogP 3.18, HBA 5, HBD 0, PSA 49.57, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc4nc(C)oc34)CC2)cc1
InChIKey: HWQCQNDXXIACJJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.41, ALogP 3.11, HBA 5, HBD 0, PSA 58.81, QED 0.73
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: XLCROLXGEYCWIP-DTQAZKPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.45, ALogP 4.89, HBA 4, HBD 2, PSA 84.22, QED 0.44