lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN=C1SCc1ccc(Br)cc1
InChIKey: FJLZPBHIOBHLCO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.28, ALogP 2.31, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)COCC(=O)O)c1
InChIKey: CWOKIISJEHAUAY-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 366.37, ALogP 0.74, HBA 7, HBD 2, PSA 114.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1
InChIKey: WQBUJCPDQZOYKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.44, ALogP 3.55, HBA 4, HBD 1, PSA 44.39, QED 0.75
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIKey: FAJNOAFZEOBSOU-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.48, ALogP 6.53, HBA 4, HBD 1, PSA 64.36, QED 0.36
Compound (SMILES): CC(C)[C@H]1COC(NC2=N[C@@H](C(C)C)CO2)=N1
InChIKey: CGBZZOXHTZXMNG-NXEZZACHSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 239.32, ALogP 1.4, HBA 5, HBD 1, PSA 55.21, QED 0.79
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(O)nc2c1
InChIKey: MONUMVQHAPTABM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 351.36, ALogP 3.13, HBA 5, HBD 2, PSA 105.36, QED 0.54
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(C)cc1
InChIKey: GXTAUIKNWDHZLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 221.26, ALogP 1.89, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1ccc(-c2noc(-c3nnn(CC(=O)Nc4cccc(C(F)(F)F)c4)c3N)n2)cc1
InChIKey: SOOHCMCDYLWJOG-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 443.39, ALogP 3.54, HBA 8, HBD 2, PSA 124.75, QED 0.48
Compound (SMILES): CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: FAGWGXQFJQHRRN-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 332.43, ALogP 1.67, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3C)c1
InChIKey: WHQNDWUUZIWLPZ-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 352.43, ALogP 3.74, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccco3)ccc21
InChIKey: MHWHKQWMOPGWAO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.49, ALogP 0.3, HBA 8, HBD 1, PSA 123.62, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)C3CC3)cc2)cc1)C1CC1
InChIKey: FZXIZSVZOKNDMJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.42, ALogP 3.97, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1Br
InChIKey: SUQSRWFPJYQFOC-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 482.4, ALogP 2.71, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): CCNc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIKey: YCNGBLYKFZKTDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.37, ALogP 1.4, HBA 9, HBD 2, PSA 106.85, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2noc3c2CCCC3)sc(C)c1C
InChIKey: NSTHINDRGCKYIL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.42, ALogP 3.66, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1
InChIKey: JIALHOHWBBQUAY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.96, ALogP 6.75, HBA 5, HBD 2, PSA 71.84, QED 0.3
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1cc(Br)ccc1OC)C2=O
InChIKey: DTYNEDSECNXHFE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.33, ALogP 3.46, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)CCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NQDSWCFCFOXBHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.58, ALogP 2.99, HBA 6, HBD 2, PSA 121.5, QED 0.5
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21
InChIKey: OLLIUPGNMJPUPU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.51, ALogP 2.42, HBA 6, HBD 1, PSA 71.64, QED 0.65
Compound (SMILES): CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccc(F)cc3F)C(=O)N21
InChIKey: ZEOYXGWHTZKZQP-QGZVFWFLSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 46804 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.38, ALogP 4.07, HBA 2, HBD 1, PSA 56.41, QED 0.65
Compound (SMILES): c1ccc(CCNc2ccc3nncn3n2)cc1
InChIKey: LVLIMPYYRIAXBX-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 239.28, ALogP 1.78, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl
InChIKey: RNNDELLBGJIXNG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.83, ALogP 1.54, HBA 4, HBD 1, PSA 89.7, QED 0.82
Compound (SMILES): NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1
InChIKey: AUSKWULBIWMNTH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.49, ALogP 2.65, HBA 5, HBD 2, PSA 98.49, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCN2CCOCC2)c(C)cc1Cl
InChIKey: JKNNPLGRPYUOCT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.88, ALogP 1.96, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3n(c2C)Cc2ccccc2-3)cc1
InChIKey: ZYCASFPOFAJMAJ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.34, ALogP 3.9, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): Cc1csc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)n1
InChIKey: VKHJLAHUJUPRQT-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 343.45, ALogP 3.25, HBA 4, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): Brc1ccccc1OCCCOc1cccc2cccnc12
InChIKey: YTYDVRITSVRLLK-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 358.24, ALogP 4.85, HBA 3, HBD 0, PSA 31.35, QED 0.59
Compound (SMILES): Cc1cc2nnc(SCC(=O)N3C(C)CCCC3C)n2c(N)n1
InChIKey: FHZDCQKFORAGKB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.45, ALogP 1.9, HBA 7, HBD 1, PSA 89.41, QED 0.86
Compound (SMILES): CC(C)n1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MPOLLPLDJVMHFP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.45, ALogP 1.02, HBA 9, HBD 1, PSA 104.06, QED 0.63
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1
InChIKey: UWKJYNUZSGZKNT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 12746 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.77, ALogP 4.41, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3ccnn3C(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: YYJYVZGLQYRJOT-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 429.45, ALogP 4.4, HBA 5, HBD 1, PSA 53.4, QED 0.67
Compound (SMILES): O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NMRKAHCPMQZBPR-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 410.47, ALogP 1.56, HBA 7, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O
InChIKey: WYQUUPMVCMIHDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 517.68, ALogP 3.69, HBA 10, HBD 3, PSA 139, QED 0.31
Compound (SMILES): CCCCNC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIKey: IIAGPKSEEJFXIH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.36, ALogP 3.04, HBA 1, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1
InChIKey: HPXAVNXRDCYNFT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 3.36, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1OC
InChIKey: UZYBCAAYXPBAGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.48, ALogP 2.34, HBA 5, HBD 1, PSA 80.76, QED 0.74
Compound (SMILES): CCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C1CCS(=O)(=O)C1
InChIKey: VWUKPTNTUFLFOF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.53, ALogP 0.85, HBA 8, HBD 1, PSA 111.18, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OCC)cc1
InChIKey: CPRAXTDNNMKKOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 442.59, ALogP 3.8, HBA 8, HBD 1, PSA 99.16, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIKey: FHFDNSMSVKYGND-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 295.34, ALogP 2.59, HBA 3, HBD 0, PSA 54.45, QED 0.48
Compound (SMILES): CN1CCN(C(=O)C2=C[C@H](c3ccccc3)C[C@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: HVEGYZCXDRDCOO-LADGPHEKSA-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 422.53, ALogP 2.88, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): Cn1cnnc1SCCOc1ccc(Cl)cc1
InChIKey: IYDUUZACPJQNKY-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.76, ALogP 2.64, HBA 5, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CCn1c(S)nnc1C1CCN(Cc2ccccc2)CC1
InChIKey: FAVPVTHTKCSAIJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.45, ALogP 2.97, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccn(Cc4ccccc4F)c3=O)sc2c1
InChIKey: OQZLBSUHBXPLLU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.44, ALogP 4.21, HBA 5, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): CC(O)CNCCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: KJZVGRXWNKJRKR-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 301.39, ALogP 3.22, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(N2CCCCCC2)cc1
InChIKey: UURYGQBHOAMMCP-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 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIKey: AGMMTXLNIQSRCG-SECBINFHSA-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 289.74, ALogP 0.88, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: BJHREOHTLQAYAG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.51, ALogP 2.41, HBA 7, HBD 3, PSA 122.31, QED 0.5
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1
InChIKey: VXPXNABEASICSK-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 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): COc1ccc(N(Cc2cccs2)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIKey: HXRLYDRPZZYFEC-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 415.94, ALogP 5.64, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): Cc1ccc(C)c(-c2nc3cc(N)ccc3[nH]2)c1
InChIKey: DESSBQFWZVRBJT-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 237.31, ALogP 3.43, HBA 2, HBD 2, PSA 54.7, QED 0.64
Compound (SMILES): COc1ccc(CNCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1OC
InChIKey: NGCUHAVJKMCXPO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.48, ALogP 2.33, HBA 8, HBD 2, PSA 103.19, QED 0.59
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: RDSJNGYKDCCYKY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.55, ALogP 4.42, HBA 7, HBD 2, PSA 97.39, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2cccs2)no1)Nc1cnc2ccccc2c1
InChIKey: XATLOFGMLVQERH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.4, ALogP 3.92, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)N1CCCC1
InChIKey: LQMNZGKMHXVUSK-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 295.41, ALogP 1.89, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): CC(=O)N1C(C)c2ccccc2C(C)(C)CC12CCCCC2
InChIKey: ZOUZBYNFKZTCNL-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 299.46, ALogP 4.98, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Oc1ccc(Br)cc1CNn1cnnc1
InChIKey: TVJLPFJHWBJWBX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.1, ALogP 1.49, HBA 5, HBD 2, PSA 62.97, QED 0.89
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)Nc2nccs2)c1
InChIKey: XJQVIFHMRXBDMW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.39, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1
InChIKey: KUZDXPQUGYJHOJ-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.4, ALogP 3.08, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(C)cc2)cc1
InChIKey: CMWLBSNYWXJPBK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 452.58, ALogP 3.55, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(OC)c1
InChIKey: RDTSKHPUGQBROB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.42, ALogP 3.35, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1
InChIKey: PRHNDIIFUQLEKH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.57, ALogP 3.19, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: MOUIIYNWXSCBHW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.56, ALogP 3.24, HBA 7, HBD 3, PSA 144.55, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(O)(c3cccnc3)CC2)cc1
InChIKey: NPDBXXPMKFNYRO-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 332.43, ALogP 2.06, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: OZBJPMHOIRUQHG-GQCTYLIASA-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 425.43, ALogP 3.66, HBA 5, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1
InChIKey: FYHWPDIRBWQUGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.91, ALogP 5.03, HBA 6, HBD 1, PSA 90.93, QED 0.35
Compound (SMILES): CCc1noc(C)c1C(=O)OCC(=O)NC(=O)c1ccccc1OC
InChIKey: GMAJTYYTLFSSJU-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 346.34, ALogP 1.67, HBA 7, HBD 1, PSA 107.73, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)c1
InChIKey: NRLTUHVWZUNRFG-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 345.38, ALogP 1.87, HBA 5, HBD 1, PSA 88.07, QED 0.91
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3c2=O)cc1
InChIKey: BFXAWOQHUREXAI-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 483.45, ALogP 4.91, HBA 6, HBD 1, PSA 82.45, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCCCCCC(=O)O)cc1OC
InChIKey: YLTAUAUEZVIMJB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 2.08, HBA 4, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): COc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1O
InChIKey: WWYSWFUVWNBVQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.38, ALogP 1.27, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1
InChIKey: FGVIKBXEFLQJTD-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 357.48, ALogP 3.07, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)cc1
InChIKey: ROUGLFJDOQQMLI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.55, ALogP 3.12, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccs2)cnn1-c1ccccc1
InChIKey: HGDWZPLKFIHLJB-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 436.54, ALogP 3.38, HBA 7, HBD 1, PSA 78.67, QED 0.57
Compound (SMILES): CCN(CC)CCn1c(SCC(=O)NCCC2=CCCCC2)nc2c(sc3ccccc32)c1=O
InChIKey: WLMYIZSIEBOUQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.72, ALogP 5.05, HBA 7, HBD 1, PSA 67.23, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: FVOCTZSCUYKYFB-SAPNQHFASA-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 468.58, ALogP 3.17, HBA 6, HBD 1, PSA 93.41, QED 0.51
Compound (SMILES): O=C(Nc1ccc(N=Nc2ccccc2)c(NC(=O)C2CCCO2)c1)C1CCCO1
InChIKey: GOOBZODYDNMMBG-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 408.46, ALogP 4.34, HBA 6, HBD 2, PSA 101.38, QED 0.69
Compound (SMILES): CC(C)CN1CCC(=O)N(C(CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIKey: IEABHKNILNTSFJ-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 461.47, ALogP 5.47, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: LWOHMJBVZWMYON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.26, ALogP 2.51, HBA 3, HBD 0, PSA 39.19, QED 0.7
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1
InChIKey: KPZXSMXLBZMPHW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 4.56, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: QJTYMZDTYAIJOE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.59, ALogP 3.26, HBA 7, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCc2ccccc2C1
InChIKey: CDQZPPMDZCCTER-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.23, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)n1
InChIKey: YAPIAJTXZIZKOS-ZHACJKMWSA-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 297.38, ALogP 2.92, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(F)cc1Oc1nc(-c2cccnc2)nc2ccccc12
InChIKey: AHUIUVFHNDUXJY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.32, ALogP 4.53, HBA 6, HBD 0, PSA 91.04, QED 0.39
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CNCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: KLJRMUFYELFKQE-DGWAWKJHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 769.94, ALogP -2.76, HBA 12, HBD 12, PSA 316.43, QED 0.05
Compound (SMILES): O=C(O)CCCn1cc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cn1
InChIKey: YSYZTLPYTDFLKA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.31, ALogP 1.81, HBA 7, HBD 2, PSA 136.59, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1OC
InChIKey: NDHVYEPEGSUFQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.41, ALogP 3.88, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): CCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)n2)cc1
InChIKey: INAZLJMDEHOJJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.56, ALogP 5.74, HBA 8, HBD 0, PSA 78.86, QED 0.25