lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: XLQXNJTTZLNORS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 447.47, ALogP 2.89, HBA 8, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): CN(C)CCCN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KDRAANJSOLLKJE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.47, ALogP 4.13, HBA 3, HBD 2, PSA 36.86, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4OC)C3)C2)cc1
InChIKey: KXROYRGJBNNCSX-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.51, ALogP 3.83, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)OCC(=O)c1ccco1
InChIKey: QZVGTNFFWWXGID-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 250.28, ALogP 2.31, HBA 5, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): COC(=O)C1C2C=CC3(CN(Cc4ccco4)C(=O)C13)O2
InChIKey: NSUAJMBIBIXWTK-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 289.29, ALogP 0.73, HBA 5, HBD 0, PSA 68.98, QED 0.61
Compound (SMILES): CN1c2ccccc2N(C)C1(C)c1ccccc1
InChIKey: KRRQMNKTLOKWBN-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 238.33, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CCN(C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21)c1cccc(C)c1
InChIKey: JUAGQOYRRSYFLD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 3.57, HBA 5, HBD 0, PSA 64.31, QED 0.47
Compound (SMILES): CCc1ccc(C2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc1
InChIKey: BVISFLNVCYDHMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 5.03, HBA 4, HBD 1, PSA 68.39, QED 0.43
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\NNc3nnc(C)c(O)n3)c3ccccc3C2=O)cc1
InChIKey: INYMCNWNDJEWSG-PDGQHHTCSA-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 432.44, ALogP 2.43, HBA 9, HBD 3, PSA 129.57, QED 0.31
Compound (SMILES): Cc1nn2cc(-c3cccc(Cl)c3)cnc2c1Cl
InChIKey: ZMGHADYRVNWWLD-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 278.14, ALogP 4.01, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC1CCC(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)CC1
InChIKey: GMIZEIOEQOSENH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 442.59, ALogP 3.42, HBA 5, HBD 2, PSA 90.87, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1
InChIKey: UXTSMZTXAZRNPH-BJMVGYQFSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 333.37, ALogP 2.59, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MBHGYHPPEHAFFM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.34, ALogP -0.97, HBA 8, HBD 1, PSA 104.91, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc(-n3c(C)nc4cccnc43)c2)cc1OC
InChIKey: RDADJAJAQHNVIP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.48, ALogP 3.72, HBA 6, HBD 1, PSA 78.27, QED 0.5
Compound (SMILES): CCCCCOC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: UZCYAWRVLBNROC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.34, ALogP 3.88, HBA 4, HBD 1, PSA 68.54, QED 0.62
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BSNHRXPMBVZEKE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 3.04, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: PKEOEXOMCOGMNO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.41, ALogP 1.71, HBA 7, HBD 1, PSA 111.39, QED 0.67
Compound (SMILES): Cc1cc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1
InChIKey: ITVRTRGXOJTNSM-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 418.78, ALogP 5.13, HBA 4, HBD 1, PSA 54.88, QED 0.32
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)NN)c2)cc1
InChIKey: IOCQDXFWPGUPLN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.3, ALogP 1.88, HBA 4, HBD 2, PSA 73.58, QED 0.49
Compound (SMILES): O=C(c1ccncc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QBBAZLIROKFMLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 1.27, HBA 4, HBD 0, PSA 66.65, QED 0.83
Compound (SMILES): COC(=O)c1cc(=O)nc2sc(-c3ccc(F)cc3)nn12
InChIKey: MLIOWTPANVMCHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.29, ALogP 1.74, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nnc(SCCC#N)o1
InChIKey: IZDWWLMPGGWSNX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 298.37, ALogP 3.46, HBA 5, HBD 1, PSA 78.5, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O
InChIKey: VADSKVJBLXFZOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 3.18, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIKey: JRIXCSHWKOHALE-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 447.24, ALogP 4.5, HBA 3, HBD 1, PSA 62.55, QED 0.63
Compound (SMILES): CCC(CO)N1C(C)=CC(=Cc2sc3ccccc3[n+]2Cc2ccccc2)C=C1C.[Br-]
InChIKey: CXKXKMJRASFHPW-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.6, ALogP 5.51, HBA 3, HBD 1, PSA 27.35, QED 0.54
Compound (SMILES): COc1cc(CNc2ccc(NC(C)=O)cc2)ccc1OCc1ccccc1C
InChIKey: JLJWOSSYTSZTIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.48, ALogP 5.15, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl
InChIKey: BWXJBWLAHJFDHA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.34, ALogP 5.26, HBA 4, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): COc1ccc(OC)c(CN2CCSCC2)c1
InChIKey: SCKKAOSXPKFPNU-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 253.37, ALogP 2.25, HBA 4, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: QWMZKHKTCYUSJS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 13046.31 nM (pChEMBL 4.880000114440918)
Descriptors: MW 377.87, ALogP 3.75, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(C)cc1C
InChIKey: JYKZKRBCWQIPGR-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 304.37, ALogP 3.8, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): N#C/C(=C/c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIKey: LZDUKMOYVURBSH-GDNBJRDFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.31, ALogP 3.16, HBA 3, HBD 0, PSA 57.93, QED 0.81
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: DWQGCQJZFWYTTJ-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 438.53, ALogP 2.59, HBA 6, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(NC3CCCCC3)nc(C)nc21
InChIKey: BMUGDXBMCVLBNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.66, ALogP 6.23, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): COc1nc(/C=C/N(C)C)c([N+](=O)[O-])c(OC)n1
InChIKey: PIBBRKLIDJCOTC-AATRIKPKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.25, ALogP 0.93, HBA 7, HBD 0, PSA 90.62, QED 0.57
Compound (SMILES): Cc1ccc(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12
InChIKey: OEENCKLKSYVWPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.26, ALogP 3.85, HBA 2, HBD 1, PSA 58.93, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2nncn2C)c([N+](=O)[O-])c1
InChIKey: GBUVRKPQGZADOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.33, ALogP 1.46, HBA 8, HBD 1, PSA 112.18, QED 0.49
Compound (SMILES): Cn1ncc(SCc2ccccc2)c(Cl)c1=O
InChIKey: LDLZNXFFBZWAJA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.75, ALogP 2.73, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCQFBOQGTXORNB-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 381.37, ALogP 3.61, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\NNC(=O)c3ccccc3Cl)c3ccccc3C2=O)n1
InChIKey: LRKWJEMDTUKYFL-AQTBWJFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.87, ALogP 3.51, HBA 5, HBD 2, PSA 91.4, QED 0.37
Compound (SMILES): COc1cc2oc(=O)c(Br)c(C)c2c(OC)c1OC
InChIKey: WECXAKBVOYDATF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.15, ALogP 2.89, HBA 5, HBD 0, PSA 57.9, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NN=Nc2ccccc2)cc1
InChIKey: UDQNZSNRUYGNCC-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 255.28, ALogP 3.58, HBA 4, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC(C)O1
InChIKey: WNVOUBAWLIELCM-XDHOZWIPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.52, ALogP 2.65, HBA 8, HBD 0, PSA 104.77, QED 0.56
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2cccs2)sc1C(=O)N(C)C
InChIKey: IHSIUGIHZOLIAV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.48, ALogP 2.34, HBA 6, HBD 2, PSA 74.33, QED 0.83
Compound (SMILES): CCn1c(/C=C/c2ccc(F)cc2)nc2ccccc2c1=O
InChIKey: GNEANYWRDRGRBZ-FMIVXFBMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.33, ALogP 3.73, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): C=CCN=C(S)N1CCc2c([nH]c3ccccc23)C1C
InChIKey: FEPJEXLFDUWIAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.42, ALogP 3.56, HBA 1, HBD 2, PSA 31.39, QED 0.38
Compound (SMILES): Cc1cc(O)nc(S)c1C#N
InChIKey: QNEWVOYCROIYKG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 166.21, ALogP 1.26, HBA 4, HBD 2, PSA 56.91, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: PJIATSGDDPSAIQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.94, ALogP 2.69, HBA 6, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QUIPPUFARGSQSD-IQGXZWDMSA-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 623.73, ALogP 4.52, HBA 7, HBD 0, PSA 89.67, QED 0.28
Compound (SMILES): CCc1nnc(SCC(=O)NC2CCCC2)nc1CC
InChIKey: WUFFWQCZXJATAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.42, ALogP 2.15, HBA 5, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CC1CCCCN1CC(=O)c1ccc2cc[nH]c2c1
InChIKey: XUJYNCPOPMXXDZ-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 256.35, ALogP 3.23, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1
InChIKey: DHFHJLRUFGWPSJ-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 325.37, ALogP 1.62, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: WWCBDAJNMZAQGK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.56, ALogP 3.01, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCc1cnc(N)nc1-2
InChIKey: CJKQUGYBWAQXHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.27, ALogP 1.83, HBA 4, HBD 1, PSA 61.03, QED 0.81
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)cc1Cl
InChIKey: ADDUUEYNPWRIQH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 480.91, ALogP 4.59, HBA 7, HBD 2, PSA 103.19, QED 0.4
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(C#N)cc3)c12
InChIKey: HCEMNQMDDCPNJR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4978 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.42, ALogP 2.9, HBA 9, HBD 0, PSA 93.17, QED 0.52
Compound (SMILES): COCCNC(=O)c1cc2oc3ccccc3c2n1C
InChIKey: UCJLLXJURWTJDK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.3, ALogP 2.3, HBA 4, HBD 1, PSA 56.4, QED 0.74
Compound (SMILES): COc1ccc(C(O)CNc2ccc(C)cc2)cc1
InChIKey: NUVJEYQVRSCQCA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.33, ALogP 3.15, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1
InChIKey: XKRYUYZWAYVBGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451, ALogP 6.22, HBA 6, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NN1CCN(C)CC1
InChIKey: GGLUGQLEFKUKBV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.77, ALogP 1.63, HBA 4, HBD 2, PSA 56.84, QED 0.89
Compound (SMILES): CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1C1CCN(C(=O)OCC)CC1
InChIKey: JDUMZQHRTULCPK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.52, ALogP 4.05, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: JHWUVRXRNDHYLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.57, ALogP 5.57, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1
InChIKey: LAELPUFQSJXSPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.42, ALogP 4.38, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CN(C1CC(C)(C)N(O)C(C)(C)C1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.Cl
InChIKey: QPOAMMIBQWXYTC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.59, ALogP 3.05, HBA 5, HBD 1, PSA 77.92, QED 0.78
Compound (SMILES): O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccc(Cl)cc2)c1N1CCCCC1
InChIKey: JWTVRFSSIAAJTG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.67, ALogP 4.9, HBA 5, HBD 0, PSA 64.2, QED 0.42
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)c1
InChIKey: PCFPDEDIISIMEH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.47, ALogP 3.34, HBA 6, HBD 0, PSA 68.46, QED 0.76
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccccc3C(=O)N2O)o1
InChIKey: RGOSQAVXTWDXKA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.35, ALogP 4.12, HBA 6, HBD 2, PSA 108.85, QED 0.41
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: NXPDHXCZBGQRRZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.59, ALogP 4.18, HBA 6, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): Nc1cccc2ccc([As](=O)(O)O)cc12
InChIKey: NJYRQXQFIDSGOX-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 267.12
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2
InChIKey: VEQWCFVDVCGXTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.38, ALogP 3.62, HBA 7, HBD 0, PSA 74.45, QED 0.5
Compound (SMILES): CCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIKey: AMUOCXTWVRMFSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.45, ALogP 3.54, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2ccccc2[nH]1
InChIKey: IKKCVQNMJMWQTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.35, ALogP 3.9, HBA 2, HBD 2, PSA 57.78, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN=C1SCc1ccc(C)cc1
InChIKey: LLBHOUNRYKRMBV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.46, ALogP 2.64, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): C#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIKey: OJGUZTUXRCCJHJ-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 301.78, ALogP 2.77, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C
InChIKey: LHUIGJHAAYJIPJ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 349.44, ALogP 2.67, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: WJLVQTJZDCGNJN-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 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1cc(NCc2cccs2)ncn1
InChIKey: OSHJDTXJSOMOJL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 286.36, ALogP 3.42, HBA 6, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)cc1
InChIKey: FNVJXEFJVCULEX-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 353.42, ALogP 2.34, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): COCCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: AWQMDMUUXYJKJJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.4, ALogP 2.26, HBA 8, HBD 1, PSA 82.57, QED 0.49
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1
InChIKey: IOQUPPKVXXLXOM-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 429.5, ALogP 3.52, HBA 8, HBD 2, PSA 111.05, QED 0.65
Compound (SMILES): COc1cccc(-c2cncnc2NCCc2c[nH]c3ccc(OC)cc23)c1
InChIKey: OJTKHPQNRLMVLS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCN1CCOCC1
InChIKey: MDXWKFFYTIJLPE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.25, ALogP 2.64, HBA 6, HBD 1, PSA 81.01, QED 0.76
Compound (SMILES): O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1
InChIKey: CTABXSSTISZAES-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 488.61, ALogP 2.03, HBA 7, HBD 2, PSA 104.12, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc12
InChIKey: GVJBSEBDYOCFPA-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 344.75, ALogP 4.06, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZKGGYNUKEJKAFH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.92, ALogP 4.28, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1OC
InChIKey: KDFMVUZUVRTZJF-MDZDMXLPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.31, ALogP 3.51, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): C=C(Cl)COc1cc(C)cc2oc(=O)cc(CC)c12
InChIKey: BGEHZHSTYYQOOZ-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 278.74, ALogP 3.8, HBA 3, HBD 0, PSA 39.44, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)no1
InChIKey: AKBQDTQEJPQVJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.37, ALogP 2.14, HBA 8, HBD 1, PSA 120.87, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)c1
InChIKey: CGIABVIWZLVYPO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.39, ALogP 3.46, HBA 6, HBD 1, PSA 76.83, QED 0.72
Compound (SMILES): CC(OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YTMRGBNSIUCLQM-HKWRFOASSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 585.64, ALogP 4.67, HBA 8, HBD 2, PSA 146.91, QED 0.31