lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(COc3ccc(Cl)cc3Cl)nc2c1)N1CCOCC1
InChIKey: IDNOBKZEGINJMM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.32, ALogP 3.47, HBA 5, HBD 1, PSA 84.52, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCCC2)cc1
InChIKey: LMZRIRLSGGKZQF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 3.06, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: JCVKRLHFTXMDKC-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 285.73, ALogP 3.09, HBA 2, HBD 3, PSA 70.91, QED 0.38
Compound (SMILES): CC(C)c1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)on1
InChIKey: DESBTUBMEUDODU-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 376.46, ALogP 4.69, HBA 4, HBD 0, PSA 63.41, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)cc1
InChIKey: IINGDRWCLBMTSO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 501.64, ALogP 5.49, HBA 8, HBD 1, PSA 92.83, QED 0.34
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BVCGEJZBGDARKR-ACCUITESSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.44, ALogP 4.11, HBA 6, HBD 2, PSA 108.3, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(Cn2cccn2)c1
InChIKey: AXFVGROBGIEUAT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.26, ALogP 1.89, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): COc1ccc(OC)c(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1.O=C(O)C(=O)O
InChIKey: CSDSSQBFNISTKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 3.62, HBA 7, HBD 1, PSA 91.45, QED 0.51
Compound (SMILES): COc1ccc(-c2nn3cnnc3s2)cc1OC
InChIKey: QJJRPDLLKUAQFA-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 262.29, ALogP 1.87, HBA 7, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c3nnnn3c12
InChIKey: LCWXCNKXPUOIIU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.58, ALogP 4.02, HBA 9, HBD 0, PSA 89.92, QED 0.44
Compound (SMILES): CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2
InChIKey: GJYHXNUFBHVTSK-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 315.8, ALogP 4.5, HBA 4, HBD 0, PSA 51.81, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2ccc(F)cc2)n(CCOC(=O)c2ccc(F)cc2)n1
InChIKey: CJHPJNPDVJCFLP-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 385.37, ALogP 3.58, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)cc1
InChIKey: PYFBDZWYUCHMHT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.5, ALogP 4.26, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Br
InChIKey: PNPIEZORIIBFAA-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 482.27, ALogP 4.11, HBA 4, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): CCCCOC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: BQDIZNILBOZPSU-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 278.38, ALogP 3.45, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): Cc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1
InChIKey: UXIOPSGJTMHRDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.46, ALogP 2.83, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2CNC(C)(C)CC(C)(C)C)cc1
InChIKey: NSDDMMIRCSQFOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.55, ALogP 5.32, HBA 3, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)c(C)c1
InChIKey: HPWMMWVOMCSLFB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: VZXQNPBGWKSHSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.28, ALogP 2.87, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)cc1
InChIKey: YHFYXIRUWAXQFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.91, ALogP 1.86, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): CN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1ccccc1
InChIKey: GVSNPCUSJLCNQS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.47, ALogP 2.96, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C
InChIKey: OOGTWHZBEYMNMO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 447.59, ALogP 2.58, HBA 8, HBD 1, PSA 88.29, QED 0.78
Compound (SMILES): O=C1CCNc2ccc(-c3ccccc3)cc21
InChIKey: RRNBLJTXLSDAQN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 223.28, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCOC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cl
InChIKey: RAARNKBGEZGYMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.29, ALogP 1.75, HBA 3, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1ccc2c3ncn(CCCN4CCOCC4)c(O)c-3nc2c1
InChIKey: MPXCRVBSSZANDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.4, ALogP 1.97, HBA 7, HBD 1, PSA 72.64, QED 0.76
Compound (SMILES): CC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NUDRYVKIAXEUMG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 381.31, ALogP 4.55, HBA 3, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): COCCCn1c(=S)[nH]c2c(sc3ccccc32)c1=O
InChIKey: AIPPMMQBZBMGHH-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 306.41, ALogP 3.31, HBA 5, HBD 1, PSA 47.02, QED 0.59
Compound (SMILES): O=C(CCSc1nnc(-c2ccccc2)o1)N1CCOCC1
InChIKey: QZVDGKURPMVWHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.39, ALogP 2.08, HBA 6, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCC1
InChIKey: DOXOHYVQSYQQEV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.27, ALogP 2.72, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CCC(Sc1ncccc1C(=O)OC(C)C)C(=O)N1CCOCC1
InChIKey: IHJLCUCDYUPUMK-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 352.46, ALogP 2.38, HBA 6, HBD 0, PSA 68.73, QED 0.58
Compound (SMILES): C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIKey: VBJQUJLGWJDVMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 0.49, HBA 7, HBD 0, PSA 71.05, QED 0.66
Compound (SMILES): Cc1ccc2c(c1Br)C(=NN1C(=O)c3ccccc3C1=O)C(=O)N2
InChIKey: GPKMCGRTGPAZPF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.19, ALogP 2.71, HBA 4, HBD 1, PSA 78.84, QED 0.77
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: ANWBTHZJZAMBJU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CN(C(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIKey: LLJYOCMUFJQKRK-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 336.42, ALogP 4.28, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1
InChIKey: KZVGTJDPVJHJEN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.34, ALogP 4.49, HBA 5, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: IIHKPVHCYQCUFP-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 450.56, ALogP 3.82, HBA 5, HBD 1, PSA 79.2, QED 0.41
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1cccs1
InChIKey: CQLZQTXOKKLPFR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.43, ALogP 2.01, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: SRJDCZPWIQZNQO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 219.26, ALogP 2.85, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1
InChIKey: SSEUNDCJSQFFLG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.38, ALogP 2.96, HBA 5, HBD 0, PSA 52.71, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)c1C
InChIKey: UIVOODSGJGUJCE-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 344.41, ALogP 1.78, HBA 6, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): CC(C)OCCCN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MTPAYGISJRICEE-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 331.46, ALogP 1.85, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCN(CC)CC#CCC(C)(c1ccccc1)c1ccccc1.Cl
InChIKey: WOLJNABPEMDNLM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.47, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: YDPJFXQRVAQMSD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.56, ALogP 1.13, HBA 8, HBD 1, PSA 131.16, QED 0.63
Compound (SMILES): Cc1cn2c(-c3ccc(Cl)cc3)nnc2s1
InChIKey: LIQIPHVBDGBXRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.73, ALogP 3.42, HBA 4, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21
InChIKey: FSBCXCRVNYMGSC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 497.57, ALogP 3.28, HBA 7, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1
InChIKey: PEQLEYZMLCVYQO-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.36, ALogP -0.69, HBA 9, HBD 1, PSA 99.87, QED 0.68
Compound (SMILES): CN(C)CCCNC(=O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1
InChIKey: ZZJOTYVKOBLDMI-FMIVXFBMSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.89, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=Cc1ccc2c(c1)CCN2Cc1ccccc1
InChIKey: FMKZOIZMBARGMS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.3, ALogP 3.06, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2ccc(C)c(C)c2)c1C#N
InChIKey: IIZLYBUMWXGQEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.46, ALogP 3.76, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(C3CCCC3)cc2)CC1.Cl
InChIKey: DOFVLTPZLYKSHF-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 315.46, ALogP 2.92, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: RPMQOUOMIRSDNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.38, ALogP 5.77, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N(Cc1nc(O)c2ccccc2n1)Cc1cccs1
InChIKey: HLOFBCNDIPJVTA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.46, ALogP 3.97, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): COc1cc(-c2nc(CN3CCN(CC(C)C)C(=O)[C@@H]3C)c(C)o2)ccc1F
InChIKey: IHLNACIONRGZBB-AWEZNQCLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.47, ALogP 3.49, HBA 5, HBD 0, PSA 58.81, QED 0.76
Compound (SMILES): COc1ccc(-n2c(CNCCc3ccc(C)cc3)nc3ccccc3c2=O)cc1
InChIKey: UAWZBFKYIYNGGK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.49, ALogP 4.04, HBA 5, HBD 1, PSA 56.15, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNC2CCCCC2)cc1
InChIKey: KLONVYFUMLYAJA-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 358.51, ALogP 4.22, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COCC(N)(c1ccccc1)c1nc2ccccc2n1C
InChIKey: BOHSCRHNXFOGTC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 2.42, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): O=S1(=O)C[C@@H](N2CCOCC2)[C@H](N2CCOCC2)C1
InChIKey: PHVGMXDFUJRPRB-VXGBXAGGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.39, ALogP -1.18, HBA 6, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCc1ccco1
InChIKey: AUFSDQIZCKYIQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.53, ALogP 4.07, HBA 5, HBD 2, PSA 76.27, QED 0.39
Compound (SMILES): Cc1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1
InChIKey: VTAZXYWWFZTERK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.28, ALogP 4.74, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): COc1ccc(C(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc1
InChIKey: CDIDLNAXLWPPJU-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 393.34, ALogP 2.45, HBA 6, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): CCNCC1(c2ccc(OC)c(OC)c2)CCCC1.Cl
InChIKey: GYBZHCCFIIEPFL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 3.13, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1
InChIKey: MLHFPCJTFPATQO-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 342.41, ALogP 2.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: VBSXPTVMOBQJBU-QPJJXVBHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.49, ALogP 3.17, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: RMKSVOYPBVQKAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.52, ALogP 2.66, HBA 7, HBD 0, PSA 72.6, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIKey: VMMFOWIYJZIKTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.23, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)CC1
InChIKey: DYBSLGHNKYJCCG-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 426.86, ALogP 0.48, HBA 6, HBD 2, PSA 117.28, QED 0.53
Compound (SMILES): C=CCn1c(CC#N)nnc1N1CCOCC1.Cl
InChIKey: WYUUCUWHEARQQM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.27, ALogP 0.37, HBA 6, HBD 0, PSA 66.97, QED 0.7
Compound (SMILES): COCCNC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIKey: CFWAWQXOOQNADU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.82, ALogP 0.88, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
InChIKey: FKVLEVTZACLFAJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 3214 nM (pChEMBL 5.489999771118164)
Descriptors: MW 316.31, ALogP 0.62, HBA 7, HBD 0, PSA 85.8, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1c[nH]cn1
InChIKey: JTPCAHYGVWLYDN-DHDCSXOGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 2.5, HBA 5, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccn1
InChIKey: CZKNMUIYWUQMIL-RKQKHZQPSA-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 395.51, ALogP 3.87, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)cc1
InChIKey: QRVMQIUAEISBOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.95, ALogP 3.49, HBA 8, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)N4CC=C(c5ccccc5)CC4)C3)ccc21
InChIKey: OWBGISLNTYHBAE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.57, ALogP 2.85, HBA 6, HBD 0, PSA 92.83, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)NCCCn1cc(Br)c(C)n1
InChIKey: QYMBDGDSJJRYIN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.23, ALogP 2.78, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: AZBCCXGNYMFLNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.3, ALogP 1.47, HBA 7, HBD 1, PSA 120.24, QED 0.5
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=C\NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: ONHZCOKRBCZFJS-ALCCZGGFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.71, ALogP 2.35, HBA 7, HBD 3, PSA 116.14, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1
InChIKey: CDDZTPCBLMJLAO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.41, ALogP 3.5, HBA 6, HBD 1, PSA 92.75, QED 0.13
Compound (SMILES): CC1=Nn2c(nnc2-c2[nH]nc3c2CCC3)SC1
InChIKey: FBUCJXISBOYXDM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.33, ALogP 1.49, HBA 6, HBD 1, PSA 71.75, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2cc3c(n2)CCCC3)CC1
InChIKey: MPVJXVLTCCVDNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.39, ALogP 1.06, HBA 5, HBD 0, PSA 67.67, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccsc2)cc1Cl
InChIKey: MNIXWAOXQJETKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.77, ALogP 3.89, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COc1cc(CSc2nnnn2-c2ccc(C)cc2)cc(OC)c1OC
InChIKey: ZCOHOUIKFBCXOF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 3.29, HBA 8, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)nc2)c1
InChIKey: NEESLYVREJUFDE-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 325.41, ALogP 4.18, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O)N1CCCC1
InChIKey: GUBVZTSCOCHZJU-CHHVJCJISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.32, ALogP 3.59, HBA 4, HBD 1, PSA 73.48, QED 0.75
Compound (SMILES): COc1ccc(CN(C)C2CCCCC2)c(C)c1C
InChIKey: UAGMUBGSIRLFRR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.41, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIKey: LCYNKPQPDFSZHO-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 346.41, ALogP 1.96, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1
InChIKey: SKKKFWFOKFFSKZ-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 410.56, ALogP 3.66, HBA 5, HBD 1, PSA 45.17, QED 0.72
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)c(C)c3)cc2[N+](=O)[O-])cc1
InChIKey: SRMFHDVVABUSKA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.41, ALogP 5.44, HBA 5, HBD 0, PSA 86.51, QED 0.32
Compound (SMILES): CCN1CCn2c3c(c4cccc(C)c42)CCCC31.Cl
InChIKey: FNSMVGBQTVAKLJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.38, ALogP 3.66, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: CETJHPDEKHSOBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.55, ALogP 2.93, HBA 7, HBD 1, PSA 88.54, QED 0.61
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CC2)cc1
InChIKey: UTIQNYFHRQTZCT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.51, ALogP 3.51, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): Cc1ccc(CN2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIKey: UHGCEAWGKVKSQP-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 296.46, ALogP 3.32, HBA 2, HBD 0, PSA 6.48, QED 0.79