lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(O)nc12
InChIKey: LCBKNOLYOFSMCY-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 410.48, ALogP 1.84, HBA 9, HBD 1, PSA 98.42, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: KWKLEJNEQIUZII-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 419.87, ALogP 4.36, HBA 5, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c2c1
InChIKey: IQNUHSAHJVXATQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.82, ALogP 3.83, HBA 5, HBD 1, PSA 76.49, QED 0.76
Compound (SMILES): CCCOc1cccc(-c2nnc(N)s2)c1
InChIKey: KIYCJASHWBQCPR-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 235.31, ALogP 2.58, HBA 5, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)o1
InChIKey: QJTFSZFYOWRTLZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.36, ALogP 4.03, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): c1ccc2c(c1)ncn2CCCOc1ccc2c(c1)CCC2
InChIKey: NWCOFZGRQWJPBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.38, ALogP 3.99, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CC1CCN(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: WQDMEEDGWGIHOG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.46, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1
InChIKey: ARYBGRNRKSKUCZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.26, ALogP 4.89, HBA 5, HBD 1, PSA 98.54, QED 0.32
Compound (SMILES): COc1cccc(Cn2c(=O)n(-c3ccccc3C)c(=O)c3c2c2cc(C)ccc2n3C)c1
InChIKey: JYSYQYWTLYQAAZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.52, ALogP 4.32, HBA 6, HBD 0, PSA 58.16, QED 0.42
Compound (SMILES): C#CCSc1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(C(C)=O)C3
InChIKey: SCKXZQGGUUPYEH-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 425.54, ALogP 3.09, HBA 7, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: KMQQCLXSEVLCIR-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 417.87, ALogP 3.83, HBA 7, HBD 1, PSA 94.32, QED 0.46
Compound (SMILES): CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: MBUXEGUOLZAIGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.48, ALogP 3.46, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: YOMYFSYGNKTAEW-VOTSOKGWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.93, ALogP 3.13, HBA 7, HBD 1, PSA 111.12, QED 0.34
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: VLDPPNRSAGPASZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.46, ALogP 4.3, HBA 8, HBD 1, PSA 116.36, QED 0.26
Compound (SMILES): CCOC(=O)C1C(=O)NC(N2CCc3ccccc32)=NC1c1ccccc1
InChIKey: OAGCRPUBSZDCLU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 2.46, HBA 5, HBD 1, PSA 71, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1
InChIKey: CJBUKNQQNQANOR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.55, ALogP 3.64, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): COc1cc(-c2nnc(COC(=O)CSc3cc(C)c4ccccc4n3)o2)cc(OC)c1OC
InChIKey: NWFRVNIKULNHTM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 4.45, HBA 10, HBD 0, PSA 105.8, QED 0.25
Compound (SMILES): Cc1c(O)ccc2c(CN(C)Cc3ccccc3)cc(=O)oc12
InChIKey: XIVGYNCEYFXQKN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.36, ALogP 3.44, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1
InChIKey: HVIDCTYCQXPIPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.36, ALogP 4.16, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIKey: XKUPQMPRXKGODF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.42, ALogP 4.59, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCn2ccc3ccccc32)cc1
InChIKey: GVODNZQXOYTMPT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 3.08, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1
InChIKey: BGONPMPNASDXNB-VMPITWQZSA-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 258.28, ALogP 2.64, HBA 4, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): Cc1cc(C)n(C2=NS(=O)(=O)c3ccccc32)n1
InChIKey: MHSYGIYISFNELB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.31, ALogP 1.5, HBA 4, HBD 0, PSA 64.32, QED 0.72
Compound (SMILES): CCCOc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1
InChIKey: UQRVSWQAJHQMIR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.36, ALogP 3.02, HBA 5, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1
InChIKey: GWBROZKIUTXFIU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.43, ALogP 3.22, HBA 6, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): Cc1ccc(OCc2csc(N)n2)cc1
InChIKey: AOQXGZHMRPHEGS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.3, ALogP 2.61, HBA 4, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: RYVUHYGNJYJUDK-BVAGGSTKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.48, ALogP 4.3, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): CC(O)CN(Cc1cccc(Cl)c1)CC(C)O
InChIKey: FRGASYAUZXLUDE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.76, ALogP 1.9, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2
InChIKey: UHMDGWOQVRQQBZ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 9585 nM (pChEMBL 5.019999980926514)
Descriptors: MW 462.38, ALogP 4.93, HBA 5, HBD 2, PSA 84.22, QED 0.64
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N1
InChIKey: GOWGJQIIZCABJB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.32, ALogP 2.18, HBA 5, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3cc(F)cc(F)c3)ccc21
InChIKey: XEDZGHNWQGOKNU-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.62, ALogP 4.49, HBA 4, HBD 1, PSA 31.31, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1
InChIKey: MIVJHDGDOYNMED-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.47, ALogP 4.41, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1
InChIKey: RBSVSXPYUVGRHN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 485.4, ALogP 4.17, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CCC(=O)n1nc(-c2ccco2)nc1N
InChIKey: SSIKEWYCCRNSDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.21, ALogP 1.17, HBA 6, HBD 1, PSA 86.94, QED 0.8
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)cc1OCC
InChIKey: SYOSIXBBMYMNAI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.5, ALogP 3.55, HBA 6, HBD 1, PSA 73.97, QED 0.42
Compound (SMILES): O=C(Nc1ccncc1)C1CC1c1ccccc1
InChIKey: NOMFGVQIYPJHNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 2.82, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1
InChIKey: JEHCURYVKCPBPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.53, ALogP 2.66, HBA 5, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3ccc(C)s3)S2)cc1
InChIKey: LDWZDMHETMINHK-NTEUORMPSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.44, ALogP 4.45, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): N#Cc1c2c(c(NCCOCCO)n3c1nc1ccccc13)CCCC2
InChIKey: ZKGIMKUMFKMLOD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.42, ALogP 2.66, HBA 6, HBD 2, PSA 82.58, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: WIOBDRAZIXHDHM-QNGOZBTKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.48, ALogP 4.68, HBA 4, HBD 3, PSA 108.64, QED 0.49
Compound (SMILES): CCCCCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O
InChIKey: RCFMINGJGKEISZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.39, ALogP 2.69, HBA 7, HBD 0, PSA 96.37, QED 0.38
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: BPFNSELFCTXMPT-BUVRLJJBSA-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 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): C#CC(C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: ITWPFMVALYGYGM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.35, ALogP 2.24, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): Cc1nnc(SCc2ccccc2F)n1NCc1cccs1
InChIKey: LENPPVOBTXYZHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.44, ALogP 3.82, HBA 6, HBD 1, PSA 42.74, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1
InChIKey: ADDHTLSQUNSMNN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 350.42, ALogP 4.8, HBA 4, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): COc1ccc(CCN(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC
InChIKey: LZDOPVWJNORBDQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.56, ALogP 2.24, HBA 9, HBD 1, PSA 124.61, QED 0.46
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3cc(C)on3)sc2n1
InChIKey: NHLONAYRLFLAQD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 39153 nM (pChEMBL 4.409999847412109)
Descriptors: MW 356.33, ALogP 3.75, HBA 6, HBD 2, PSA 94.04, QED 0.73
Compound (SMILES): O=C(N1CCCC1)n1c(Cc2ccccc2)nc2ccccc21
InChIKey: OXZLBWBCJBFODH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.38, ALogP 3.69, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1ccc(Cc2nnc(S)s2)cc1
InChIKey: DWPUWGPGTLFHST-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.34, ALogP 2.43, HBA 5, HBD 1, PSA 35.01, QED 0.83
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc21
InChIKey: ACSUAUYJRXGAMF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.39, ALogP 2.19, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1
InChIKey: UKALPEDGAUNUFW-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 297.31, ALogP 3.12, HBA 6, HBD 0, PSA 70.27, QED 0.74
Compound (SMILES): c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: IYXQDONPMWOHJU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 266.26, ALogP 3.13, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): CN1CCCNc2nc3ccccc3nc21
InChIKey: YJLITRCYCXZSDU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.27, ALogP 1.88, HBA 4, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)ccc1Cl
InChIKey: YFGDFURNAZJIEL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.01, ALogP 5.92, HBA 6, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): C#Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: BIFVKZCGZYJWCD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.15, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C1CC1
InChIKey: JKQLARYPJXCGEV-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 347.44, ALogP 3.17, HBA 7, HBD 0, PSA 66.24, QED 0.54
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1
InChIKey: QLDRHFKEIMHABT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.44, ALogP 3.69, HBA 6, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(O)nc2c1
InChIKey: RESOBKFWBJDVQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.53, ALogP 4.69, HBA 7, HBD 1, PSA 79.96, QED 0.44
Compound (SMILES): CCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: UQBZRGWUDBWRMU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 501.56, ALogP 6.46, HBA 7, HBD 3, PSA 97.4, QED 0.23
Compound (SMILES): Oc1ccc2c(c1)oc1cc(O)ccc12
InChIKey: CITXJRIERIBQDR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 200.19, ALogP 3, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): COc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIKey: CYZBPICWBFWLLL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.39, ALogP 3.16, HBA 8, HBD 1, PSA 83.32, QED 0.57
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cccc2nsnc12
InChIKey: DZOROJBXKVHTQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.37, ALogP 1.56, HBA 6, HBD 1, PSA 84.84, QED 0.79
Compound (SMILES): CN1/C(=C/C(=O)CSc2ccccc2C(=O)O)C(C)(C)c2ccccc21
InChIKey: YWIJTIGKAKYMJY-XDHOZWIPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.47, ALogP 4.36, HBA 4, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: CVTYUSFLTHAYLO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.76, ALogP 3.57, HBA 8, HBD 3, PSA 132.14, QED 0.45
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: SGQOJIKCWTXBFA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.33, ALogP 1.57, HBA 6, HBD 2, PSA 98.66, QED 0.63
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1
InChIKey: WHIZBBOEHIOEDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.25, ALogP 2.15, HBA 6, HBD 0, PSA 70.79, QED 0.79
Compound (SMILES): Cc1ccc(C)c(-n2nc3c4c(ccc3c2O)C(=O)c2ccccc2C4=O)c1
InChIKey: SQEFEZFMHDFXOP-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 4.12, HBA 5, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: UBRRSYNDZYVFOY-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 391.22, ALogP 3.19, HBA 5, HBD 0, PSA 61.83, QED 0.58
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: QPXJXDKXQXQOFU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.45, ALogP 2.87, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(C(C)C)c2ccccc21
InChIKey: VLDRNGBPQHFBNE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 3.47, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1
InChIKey: ROXTWSBDKOSUNU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.29, ALogP 3.27, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WEXPPMYHEBFJND-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.9, ALogP 2.38, HBA 7, HBD 1, PSA 121.55, QED 0.43
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2F)c2ccccc21
InChIKey: QUXCHFGPVLWDNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.28, ALogP 2.53, HBA 3, HBD 0, PSA 26.93, QED 0.69
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC
InChIKey: RVOFYUWFRORELD-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 346.39, ALogP 2.23, HBA 8, HBD 0, PSA 88.36, QED 0.74
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(SCCc2ccncc2)cc1
InChIKey: OZXZVDDDMNACHH-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.32, ALogP 3.32, HBA 4, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: FAALFCIDNMPXJU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.48, ALogP 4.89, HBA 6, HBD 1, PSA 85.84, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: VUZRFPRMNHAOSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.55, HBA 6, HBD 0, PSA 65.53, QED 0.71
Compound (SMILES): CCc1oc(C(=O)O)cc1COC
InChIKey: LNTFJABOWLAOHQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 184.19, ALogP 1.69, HBA 3, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(F)cc1
InChIKey: JQIYPJGZVJNYEG-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.32, ALogP 2.16, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CC(=O)OC1(c2ccccc2)CCN(C)C(C)C1C.Cl
InChIKey: BLGMIVPYROQALJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.37, ALogP 2.81, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)C1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: UIRHLVVFWAYYHY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.83, ALogP 5.03, HBA 5, HBD 1, PSA 100.75, QED 0.34
Compound (SMILES): Cc1ccc(Cn2ncc3c(N4CCN(c5ccc(C)cc5)CC4)ncnc32)cc1
InChIKey: OJTUEASMVVJXHR-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.51, ALogP 3.82, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)O)cn(C3CCCC3)c(=O)c21
InChIKey: QKNAQUQJZJIRNX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.35, ALogP 3.31, HBA 4, HBD 1, PSA 64.23, QED 0.79
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCc2ccccc2C1
InChIKey: CXXPFSDOKMTLMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.49, ALogP 2.81, HBA 5, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): Cc1cc2c(nc1C)CCCN2C[C@H](C)O/N=C\[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIKey: QVGJTJGHKZZHRJ-YYJXFOBESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.63, ALogP 5.72, HBA 5, HBD 0, PSA 46.95, QED 0.35
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCCC3)ccc1O2
InChIKey: ILPYDRYQVFTKGJ-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 386.45, ALogP 2.03, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(C(C)C)cc1
InChIKey: KSQNKJDGGCZOAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.51, ALogP 5.64, HBA 5, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br
InChIKey: FUNWMTNILQRVOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.39, ALogP 3.98, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)s1
InChIKey: FUDXZZJAYOQNGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 4.09, HBA 9, HBD 1, PSA 94.82, QED 0.4