lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ncc(C)s1
InChIKey: PTDLDMXOZGCGOC-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 263.32, ALogP 2.5, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1ccccc1[S+]([O-])Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)o1
InChIKey: BMHFCWBOAUGGDI-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 426.49, ALogP 3.09, HBA 5, HBD 0, PSA 89.96, QED 0.59
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)s1
InChIKey: UFNVYHGOKJMEKN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.81, ALogP 1.2, HBA 8, HBD 1, PSA 114.8, QED 0.83
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C
InChIKey: KGGMLLZHZZVHJN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.38, ALogP 3.34, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1
InChIKey: WTNZIQFIZJECBZ-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 304.37, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)CN3C(=O)/C(=C/c4ccccc4)SC3=S)s2)c1
InChIKey: HSLDQFAYUIANNU-UNOMPAQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.63, ALogP 4.88, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: DDDCKJUEDLYNOM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.49, ALogP 1.38, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1
InChIKey: LJGHYPLBDBRCRZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)O)cc1
InChIKey: LDWKDLOTHUWDOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.3, ALogP 2.93, HBA 5, HBD 1, PSA 85.97, QED 0.78
Compound (SMILES): O=S(=O)(NCC(c1ccccc1)N1CCc2ccccc21)c1ccc(Cl)cc1
InChIKey: FPDCHAUBOPUSAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.94, ALogP 4.42, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=C(COc1ccccc1Cl)NCc1nc(-c2ccccc2)no1
InChIKey: KDEUFJUQSIWBRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.77, ALogP 3.09, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc4c(Cl)c5c(nc4c3)CCCC5)CC2)c1
InChIKey: PORGIKGTNAVRGC-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 435.96, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): COc1cccc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1
InChIKey: RKKIQNASXMHKON-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 = 100 nM (pChEMBL 7)
Descriptors: MW 400.41, ALogP 3.91, HBA 6, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): CSc1snc(SCC(N)=O)c1C#N
InChIKey: YNUXXVYWLRMLJK-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 245.35, ALogP 1.31, HBA 6, HBD 1, PSA 79.77, QED 0.81
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc32)cc2c(=O)n3ccccc3nc21
InChIKey: FGXMSFJDUKNKAD-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 344.37, ALogP 2.39, HBA 5, HBD 0, PSA 59.61, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2ccc3snnc3c2)cc(OC)c1
InChIKey: RTIHUBVTPKGZSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.35, ALogP 2.96, HBA 6, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): Cn1c(SC2C(=O)CC(C)(C)CC2=O)nnc1-c1ccco1
InChIKey: BBTVCOYXEQQQBG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.39, ALogP 2.49, HBA 7, HBD 0, PSA 77.99, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)Nc2ccc(F)cc2)c1
InChIKey: MWXQRNJKMHHKND-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 10579 nM (pChEMBL 4.980000019073486)
Descriptors: MW 302.31, ALogP 2.8, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(F)c2)n1
InChIKey: BMVINAOUIFVSRZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1
InChIKey: QHRLIQVZSCVBLO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.61, ALogP 3.69, HBA 7, HBD 0, PSA 63.49, QED 0.54
Compound (SMILES): COC(=O)CCCCCN1C(=O)NC(CC2CC2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: RGYWYKFZJVUVHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.53, ALogP 3.93, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1
InChIKey: RVKXRBUZTBVMFY-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 272.31, ALogP 1.95, HBA 6, HBD 0, PSA 69.44, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1OC
InChIKey: BQHCKOVJOSGULT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.55, ALogP 5.01, HBA 5, HBD 1, PSA 60.7, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: VCAJPSPCPGCDBS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.87, ALogP 6.04, HBA 4, HBD 0, PSA 56.26, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(CC)CC
InChIKey: DCLQTFNCZUBZIT-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 317.39, ALogP 2.3, HBA 7, HBD 0, PSA 73.14, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1
InChIKey: FQPAQXUCQSQPHL-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 297.31, ALogP 2.67, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccc(Br)cc2)no1
InChIKey: GGHJJTVMOTZYFP-QPJJXVBHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.15, ALogP 3.4, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C2C3C=CC(C3)C2C(=O)O)n1
InChIKey: HOYZZNPPDNTLNZ-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 350.4, ALogP 1.71, HBA 6, HBD 2, PSA 105.59, QED 0.6
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)c(OC)c1
InChIKey: FFLSCKNQLIYUMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.51, ALogP 4.77, HBA 6, HBD 2, PSA 85.35, QED 0.42
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1
InChIKey: UWMFHPGFSLKBNU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.22, ALogP 4.52, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)Nn1cnnc1
InChIKey: IQBQJZVGYXSXBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 218.22, ALogP 0.67, HBA 5, HBD 1, PSA 69.04, QED 0.82
Compound (SMILES): Clc1ccc(SCc2cc(N3CCOCC3)nc(-c3ccccn3)n2)cc1
InChIKey: QRAVHOBHERRTSC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.92, ALogP 4.32, HBA 6, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Cn2cccn2)cc1
InChIKey: RSQDOJRZIJKRQI-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 12732 nM (pChEMBL 4.889999866485596)
Descriptors: MW 200.24, ALogP 2.07, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: WAGYNKQFCCKGSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 459.5, ALogP 3.32, HBA 5, HBD 1, PSA 96.02, QED 0.52
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: APYVRWRPZHPAJR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.57, ALogP 3.12, HBA 6, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1
InChIKey: KHNOGLRWCOJTBC-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 427.5, ALogP 3.8, HBA 6, HBD 0, PSA 74.3, QED 0.6
Compound (SMILES): COc1ccc(OCCC(=O)Nc2cc(C)on2)cc1
InChIKey: RTTLBLGLADRXMV-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 276.29, ALogP 2.4, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1CC
InChIKey: OHLZRKAWQZXTNZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 525.63, ALogP 3.57, HBA 7, HBD 1, PSA 114.9, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21
InChIKey: NWCSVPLYCSMGDA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.57, ALogP 6.39, HBA 8, HBD 3, PSA 98.27, QED 0.24
Compound (SMILES): O=C(CCc1nc2ccccc2s1)NC1CCOC1=O
InChIKey: PELNAXORNCTVTG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.34, ALogP 1.66, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(C)c1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)no1
InChIKey: FAVVNRJAVCLQEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.41, ALogP 3.93, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIKey: DOJRRUFAWLPXOQ-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 350.42, ALogP 3.07, HBA 6, HBD 0, PSA 54.63, QED 0.7
Compound (SMILES): CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21
InChIKey: SMUCIPZRAXPYHT-OQLLNIDSSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4369 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.88, ALogP 3.03, HBA 6, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)o2)cc1
InChIKey: JHCMZZKALRSYEW-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 506.61, ALogP 3.52, HBA 9, HBD 1, PSA 123.86, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: FUAAWFFGYJOXMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.45, ALogP 2.23, HBA 6, HBD 1, PSA 63.27, QED 0.85
Compound (SMILES): O=S(=O)(NC(=Nc1ccccn1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AJISAZFKIUTHJF-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 406.29, ALogP 4.45, HBA 4, HBD 1, PSA 71.42, QED 0.51
Compound (SMILES): CCOC(=O)C=C(C(=O)OCC)C(=O)OCC
InChIKey: PMHBYAGKMHEFPA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 244.24, ALogP 0.6, HBA 6, HBD 0, PSA 78.9, QED 0.22
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NCCc1ccc(O)c(O)c1
InChIKey: GHZCKDRULRJZIA-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 353.44, ALogP 3.7, HBA 4, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4ccc(C)cc4)ccc32)cc1
InChIKey: BFWATXBBUHHISK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.47, ALogP 5.68, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccccc1Cl
InChIKey: GSVDGGTUOJALAL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.85, ALogP 4, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): COc1ccc(-c2ncc(CN3CCN(CCC(C)C)C(CCO)C3)cn2)cc1
InChIKey: PLVNDMPFJJOHIU-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 398.55, ALogP 3.07, HBA 6, HBD 1, PSA 61.72, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c12
InChIKey: PSNIYADOJYFVIN-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 448.45, ALogP 4.36, HBA 7, HBD 0, PSA 71.7, QED 0.55
Compound (SMILES): C=CCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nnc1C1CC1
InChIKey: GADGNIOCEVVQOQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 363.87, ALogP 3.51, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC1CCN(CCC(=O)Nc2nccs2)CC1
InChIKey: WNGPTZLZKGJFNN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 253.37, ALogP 2.2, HBA 4, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(O)c(OC)c1
InChIKey: MVIKQTBUJJXZJA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.49, ALogP 2.33, HBA 9, HBD 2, PSA 111.79, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: ZKWOYPBHXXDBBX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.01, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIKey: OYMYPUTVEZWFAQ-ZHACJKMWSA-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 277.37, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: QAEGTFCYFNBWKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.35, ALogP 4.29, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCOC(=O)CCCNC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)CO[C@@H](c1ccccc1)C3
InChIKey: GBWTWQHTIFTBPN-GDLZYMKVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 543.66, ALogP 5.29, HBA 6, HBD 1, PSA 89.99, QED 0.31
Compound (SMILES): COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C
InChIKey: AFDOONLEUHCRKR-QFBILLFUSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.49, ALogP 4.27, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(SCC(=O)c2cc(C)c(C)cc2C)n1
InChIKey: KRDFYTGEIMUNHM-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 342.46, ALogP 3.7, HBA 4, HBD 1, PSA 73.05, QED 0.66
Compound (SMILES): O=C(OCCNC1=NS(=O)(=O)c2ccccc21)c1ccncc1
InChIKey: XAXWIFZUKHVINK-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 331.35, ALogP 0.98, HBA 6, HBD 1, PSA 97.72, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C
InChIKey: UUOOHLNWZXCKLT-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.44, ALogP 1.92, HBA 7, HBD 1, PSA 111.24, QED 0.71
Compound (SMILES): CCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2
InChIKey: ZCKHZURODHRPRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.78, ALogP 3.62, HBA 4, HBD 0, PSA 44.12, QED 0.87
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)c1cc2ccccc2cc1O
InChIKey: HPQNRFINRZQSMY-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 352.37, ALogP 3.27, HBA 6, HBD 2, PSA 99.42, QED 0.7
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCOC)OC(=O)N2C1=O
InChIKey: KHUVOONXERYEFI-KULLRTCOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 2.74, HBA 7, HBD 0, PSA 105.58, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: CIJLTJDCESBAAY-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 351.45, ALogP 2.72, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCCNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1
InChIKey: NLJNOFNGTRVADL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.44, ALogP 2.63, HBA 3, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: FLJNVHAZJQTMLM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.47, ALogP 4.02, HBA 5, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): CNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2c(C)cccn2c1=O
InChIKey: AGWIFZLTLNLBNL-XQNSMLJCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.54, ALogP 3.86, HBA 6, HBD 1, PSA 90.5, QED 0.33
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1
InChIKey: YHALUMYXIPMSON-SAPNQHFASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.47, ALogP 4.88, HBA 5, HBD 1, PSA 54.18, QED 0.53
Compound (SMILES): CCNc1nc(S)nc(NC(C)C)n1
InChIKey: BAAMDWUVIPLPOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 213.31, ALogP 1.41, HBA 6, HBD 3, PSA 62.73, QED 0.66
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cccc3ccccc23)c1C(N)=O
InChIKey: CJJWJXLYSJKGPX-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 444.51, ALogP 4.88, HBA 5, HBD 2, PSA 90.65, QED 0.46
Compound (SMILES): Cc1ccc(C)c(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIKey: VKBPGQJMLAHOEW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.85, ALogP 5.43, HBA 2, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1
InChIKey: SMCUXBJQECRQAC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  34500 nM (pChEMBL 4.461999893188477)
Descriptors: MW 450.48, ALogP 3.88, HBA 7, HBD 3, PSA 130.51, QED 0.39
Compound (SMILES): O=C(CSc1nnc(Cn2cnc3ccccc32)o1)c1ccccc1
InChIKey: BZEOBUKMBYIFFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.4, ALogP 3.44, HBA 7, HBD 0, PSA 73.81, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc(OC)c1OC
InChIKey: OYOIKXDDLOHQJX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.51, ALogP 2.68, HBA 7, HBD 2, PSA 81.29, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(C(C)C(=O)c2c(C)[nH]c3cc(C)ccc23)CC1
InChIKey: ZOTSXTWPWNFHMW-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 356.47, ALogP 3.63, HBA 4, HBD 1, PSA 62.4, QED 0.66
Compound (SMILES): CCCCN(CC)CCCNC(=O)CC1Nc2ccccc2NC1=O
InChIKey: CLMITHKNQUAEQC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.48, ALogP 2.44, HBA 4, HBD 3, PSA 73.47, QED 0.57
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(N3C(=O)C4CC4C3=O)C2=O)cc1
InChIKey: IHVWRDOPZQJCKF-QPEQYQDCSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 374.44, ALogP 2.21, HBA 6, HBD 0, PSA 66.92, QED 0.46
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1
InChIKey: IJAHCHPJWKPOMN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.53, ALogP 4.06, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c12
InChIKey: PBRWWQJEJDINHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.41, ALogP 4.48, HBA 6, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): CCOc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)N(C)C)cc1OCC
InChIKey: QKVDDBIPYFMLFB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.6, ALogP 2.76, HBA 5, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)c1ccccc1C(=O)O
InChIKey: YCCSXAOJIKLQSW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.3, ALogP 1.39, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): Cc1ccc(C2CCN(C(S)=NC(C)(C)C)C2)cc1
InChIKey: RTJNGTMJJSKKNB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.45, ALogP 3.87, HBA 1, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): O=C1OC(OC(=O)c2ccccc2Br)C(N2CCOCC2)=C1Cl
InChIKey: IGIHKGJGLULWMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.63, ALogP 2.27, HBA 6, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1cccc2c(=O)c3c([nH]c12)CCCC3
InChIKey: HRNMFOKYQRRIPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.38, ALogP 3.66, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(Cl)s1
InChIKey: WSYRBSHTKGZZFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.73, ALogP 2.73, HBA 3, HBD 1, PSA 41.99, QED 0.91