lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1
InChIKey: NRPDUVMCEIKZIM-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.53, ALogP 4.17, HBA 3, HBD 1, PSA 27.74, QED 0.82
Compound (SMILES): COc1ccc(C(=O)n2cc(C(=O)c3cc(C)ccc3O)cn2)cc1
InChIKey: GMJFDXNBQXPFQS-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.35, ALogP 2.83, HBA 6, HBD 1, PSA 81.42, QED 0.74
Compound (SMILES): CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: UFYOUYUZKDXZAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.25, ALogP 1.17, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: QBEGUTHCSOWVOB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 29627 nM (pChEMBL 4.53000020980835)
Descriptors: MW 296.41, ALogP 3.5, HBA 3, HBD 1, PSA 28.4, QED 0.75
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: ZCRJBSKEADQYHE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)C12CC(C)=C(C)CS2
InChIKey: CAAQFTZFEXECTI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.85, ALogP 4.27, HBA 3, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CCn1c2c(c3cc(Cl)ccc31)CCCC2=O
InChIKey: TURUTOUZTIIYOD-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 247.72, ALogP 3.83, HBA 2, HBD 0, PSA 22, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: UYORWZMMHHZTDY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.43, ALogP 3.78, HBA 6, HBD 1, PSA 87.64, QED 0.52
Compound (SMILES): Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1F
InChIKey: CGOOLNSDYFPRKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.73, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.73
Compound (SMILES): Cc1ccnc(NC(=O)c2cc3cc(F)ccc3s2)c1
InChIKey: OEVXXWZSBLQTBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc2ccccc12
InChIKey: AEZZDPHKXMCIQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.55, ALogP 2.76, HBA 8, HBD 2, PSA 102.14, QED 0.4
Compound (SMILES): Cl.O=C(CN1CCN(c2ccc(F)cc2)CC1)NCc1cccs1
InChIKey: DLFDYEWQPSRUQV-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.43, ALogP 2.33, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: JPYYGCCNVVBUPE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2ccc3ccccc3c2)CCCCC1
InChIKey: MRFDGPBJIFXZIT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.41, ALogP 4.59, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CCC2
InChIKey: MKYSVZYVSCYGPR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.44, ALogP 2.63, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1
InChIKey: XDUUHYPIANDGON-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.37, ALogP 3.06, HBA 7, HBD 2, PSA 98.78, QED 0.73
Compound (SMILES): CN(/C=C/C(=C/C=[N+](/C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1
InChIKey: RFPDFESDVUGLCK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.53, ALogP 3.52, HBA 5, HBD 0, PSA 72.68, QED 0.15
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2c(C)c(C)sc2n1.Cl
InChIKey: VAWZKJZOHZPGPU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.52, ALogP 3.34, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): COC(=O)c1c(C)c(C)nc(N)c1C#N
InChIKey: UDIWZAKXBMYXJZ-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 = 249271.2 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 205.22, ALogP 0.94, HBA 5, HBD 1, PSA 89, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: QRMGFNYBISLMES-XSFVSMFZSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.91, ALogP 2.59, HBA 6, HBD 2, PSA 102.06, QED 0.53
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: SASXSAZGEGVRQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.36, ALogP 1.77, HBA 7, HBD 1, PSA 100.16, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCOCC2)cc1
InChIKey: VWHYJSXMYUFBNR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.45, ALogP 3.82, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cccc(CN(C)c2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: KOBSMOHGGZVOGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 5, HBA 5, HBD 0, PSA 38.25, QED 0.5
Compound (SMILES): CC(c1ccccc1)N1CCC(CN=C(S)Nc2cccc(Cl)c2)C1
InChIKey: UEAXCDRBRBTKKU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.95, ALogP 5.12, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIKey: JEITXJUBDOIWJN-XYOKQWHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.3, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2\C=CC(=O)O2)o1
InChIKey: YPRVALXGAJYVIY-ZRDIBKRKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: HPPYIDUIGBJQDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.38, ALogP 5.23, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1
InChIKey: USSZMXRIRGKQLU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.46, ALogP 4.35, HBA 6, HBD 1, PSA 89.25, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: NUNOQWFQZCHJDF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CN1C(=O)c2cccc(NC(=O)Cc3ccccc3)c2C1=O
InChIKey: SQCRBNVECPVSPA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.31, ALogP 2.09, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(=O)N1c2ccc(Cl)cc2C2C=CCC2C1c1cccc2ccccc12
InChIKey: MGIXZCJBXIHKQQ-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 373.88, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1C(=O)C(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O
InChIKey: UDXLTMNMBPDYLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 9207 nM (pChEMBL 5.039999961853027)
Descriptors: MW 352.39, ALogP 2.47, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: HJMLXZPYMULMOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.46, ALogP 4.81, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21
InChIKey: OKKZUQKFGNASOR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 3.6, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C
InChIKey: HAEYRZUDYKJQAA-NVNXTCNLSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.76, ALogP 4.36, HBA 2, HBD 0, PSA 28.72, QED 0.75
Compound (SMILES): c1ccc(-n2cnnc2SCc2cn3cccnc3n2)cc1
InChIKey: LVENVUHBIDYWKR-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9655 nM (pChEMBL 5.010000228881836)
Descriptors: MW 308.37, ALogP 2.6, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIKey: OSCQPJZJPYOVPE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.53, ALogP 2.75, HBA 9, HBD 2, PSA 132.28, QED 0.41
Compound (SMILES): O=C1OC(c2ccc3c(c2)OCO3)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: BRUMUGYSRIAMRC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.25, ALogP 5.24, HBA 5, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccnc1
InChIKey: QJXPLSIEYSAYQS-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 321.41, ALogP 4.68, HBA 3, HBD 2, PSA 46.18, QED 0.68
Compound (SMILES): CCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SHVPLRHXGBSPNO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2799]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.45, ALogP 2.2, HBA 7, HBD 1, PSA 89.75, QED 0.51
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1
InChIKey: SXZCTIHROQZGBR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 357.4, ALogP 1.88, HBA 5, HBD 2, PSA 108.05, QED 0.72
Compound (SMILES): COCc1cc(O)n2c(-c3ccccc3OC)nnc2n1
InChIKey: HERIVCXLGXXCBZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 286.29, ALogP 1.65, HBA 7, HBD 1, PSA 81.77, QED 0.79
Compound (SMILES): Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccs1
InChIKey: ARJLOLQLNXHOOC-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 356.3, ALogP 5.14, HBA 5, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12
InChIKey: IQWHAUCNZHDZMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 2.92, HBA 6, HBD 0, PSA 77.84, QED 0.57
Compound (SMILES): COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: CZQWRFCCMCNYGC-HWKANZROSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.23, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(COc3cccc(C)c3)o2)s1
InChIKey: JRANBLWALFTCTI-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 391.48, ALogP 3.1, HBA 9, HBD 1, PSA 103.03, QED 0.58
Compound (SMILES): NC1=NC2(CCCCCC2)n2c(nc3ccccc32)N1
InChIKey: UTWXPHLUMHMQCU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 269.35, ALogP 2.78, HBA 5, HBD 2, PSA 68.23, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: RUVUMXPKZVOQMZ-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 430.85, ALogP 4.16, HBA 7, HBD 1, PSA 107.07, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccccc2)cc1
InChIKey: FDMOAZJYUFXHOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 3.64, HBA 4, HBD 1, PSA 75.29, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1
InChIKey: KEGMKALXJNAYEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.51, ALogP 3.11, HBA 6, HBD 2, PSA 86.9, QED 0.58
Compound (SMILES): N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12
InChIKey: BTHBBLZEGFZFSM-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 391.82, ALogP 3.55, HBA 7, HBD 1, PSA 106.82, QED 0.53
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: FEKIERSZUXSGNB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.76, ALogP 3.81, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: OHSIRHBXHGGCQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(C)cc2)S(=O)(=O)c2cccs2)cc1
InChIKey: JQKXSLGNDSOVTL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.48, ALogP 4.1, HBA 5, HBD 0, PSA 63.68, QED 0.66
Compound (SMILES): COC(=O)NC(N=C(S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: WMTNKRHKIDCBQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.66, ALogP 3.34, HBA 5, HBD 3, PSA 105.86, QED 0.18
Compound (SMILES): COc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: VGXYTHMAYGKVNR-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 379.24, ALogP 5.06, HBA 5, HBD 0, PSA 57.38, QED 0.54
Compound (SMILES): CCOC(=O)c1ncn2c1C(=O)OC2(C)C
InChIKey: AHGHATWKVZDPSC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.22, ALogP 0.92, HBA 6, HBD 0, PSA 70.42, QED 0.7
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2cc3c(n2)CCCC3)c(C)c1
InChIKey: JMCHPNQXMYTLMV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.4, ALogP 3.33, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCN(CC)c1ncnc2ccc(Br)cc12
InChIKey: ILHXEMLHKPZGJK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.17, ALogP 3.24, HBA 3, HBD 0, PSA 29.02, QED 0.86
Compound (SMILES): COc1ccc(C2=NOC3(CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)c(OC)c1
InChIKey: UWRFPBXTMZZZBF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.43, ALogP 3.68, HBA 6, HBD 0, PSA 77.43, QED 0.61
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)noc1C
InChIKey: ZZYDKMKJGBMWPD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.37, ALogP 1.87, HBA 10, HBD 1, PSA 130.95, QED 0.62
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1
InChIKey: CEYQJXQTIUPJBJ-JWGURIENSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.49, ALogP 4.43, HBA 6, HBD 0, PSA 59.72, QED 0.47
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1
InChIKey: NERYIUYDDRORHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 3.73, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1cccc2ccccc12
InChIKey: JTVBTKHTAQNDIB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.6, ALogP 5.24, HBA 5, HBD 4, PSA 96.94, QED 0.23
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1
InChIKey: KJYSTOLIOHMMPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.4, ALogP 4.29, HBA 2, HBD 2, PSA 28.99, QED 0.71
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCCC2
InChIKey: IWGBPRQEMFHACJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.34, ALogP 1.72, HBA 3, HBD 0, PSA 57.12, QED 0.6
Compound (SMILES): CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIKey: GHYOMXJROFJFJQ-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 445.42, ALogP 4.88, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccco2)cc1
InChIKey: QABUBCOEYRVELH-BQYQJAHWSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 3.05, HBA 3, HBD 0, PSA 54, QED 0.59
Compound (SMILES): NNC(=O)c1cc2cc3ccccc3nc2s1
InChIKey: WWOQTQNCCIMQOW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 243.29, ALogP 2.05, HBA 4, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1
InChIKey: VCOWTYMXDKKCRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.46, ALogP 3.74, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HIGMRBBLEDYYLJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.52, ALogP 2.06, HBA 8, HBD 2, PSA 110.71, QED 0.39
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(O)c3c(C)c(C)sc3n2)n1
InChIKey: SSLFSJSESOYTHY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.49, ALogP 3.51, HBA 8, HBD 2, PSA 88, QED 0.54
Compound (SMILES): CN(C)c1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1Cl
InChIKey: LSVGTJAZWPRASB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  35400 nM (pChEMBL 4.451000213623047)
Descriptors: MW 318.59, ALogP 4.33, HBA 3, HBD 0, PSA 33.45, QED 0.83
Compound (SMILES): COCc1n[nH]c2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2
InChIKey: CIVLJWDUSPNRGV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.28, ALogP 2.05, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2cc(F)ccc2OC)C1
InChIKey: UGLALNQWZYYEKJ-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.42, ALogP 3.15, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: SIKXLLMUFHIUSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.47, ALogP 1.39, HBA 10, HBD 2, PSA 116.45, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccco1
InChIKey: SNTABAPGZCAQGC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.39, ALogP 3.82, HBA 5, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2OC3)cc1
InChIKey: XEHUIPWFZREHDF-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 317.35, ALogP 3.6, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=S)N2C(=O)c2ccc(F)cc2)cc1
InChIKey: KSNHDRRAQDAVSU-XNTDXEJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.38, ALogP 2.73, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3ccccc3Cl)c(=O)n12
InChIKey: ZESPONNXHQZYQL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.77, ALogP 2.97, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1
InChIKey: LHWVCUZRHYDQSN-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 383.47, ALogP 3.74, HBA 7, HBD 1, PSA 77.24, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: DTZMXLJFFPUVDH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.62, ALogP 3.77, HBA 6, HBD 1, PSA 100.04, QED 0.48
Compound (SMILES): CCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIKey: WXQKMEKGFHCGIX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.44, ALogP 5.11, HBA 5, HBD 1, PSA 67.6, QED 0.36
Compound (SMILES): COc1cccc(-c2nnc(S)n2Cc2ccco2)c1OC
InChIKey: NARRFCZKYFHWFX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3655 nM (pChEMBL 5.440000057220459)
Descriptors: MW 317.37, ALogP 2.89, HBA 7, HBD 1, PSA 62.31, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)cc1
InChIKey: KQINOEXPQWEJAM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.3, ALogP 4.24, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)cc1[N+](=O)[O-]
InChIKey: UUUXFEJDYGEWFZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.18, ALogP 2.41, HBA 7, HBD 1, PSA 116.36, QED 0.62
Compound (SMILES): c1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIKey: CDLUFNXOJDOGPA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.36, ALogP 3.16, HBA 7, HBD 1, PSA 74.09, QED 0.61
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)Cn3ncc4c3-c3ccccc3OC4)on2)cc1OCC
InChIKey: ZVYSKRYDUPNWBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.49, ALogP 4.53, HBA 8, HBD 1, PSA 100.64, QED 0.41
Compound (SMILES): COCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: ISBKJDDIANGRKM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.55, ALogP 3.14, HBA 8, HBD 0, PSA 91.58, QED 0.47
Compound (SMILES): CSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1
InChIKey: XZMZBIBRSIFFNG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.49, ALogP 3.31, HBA 5, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCC(CC)NCC(O)COc1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: LKPIXHRMSGSHSM-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 316.24, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.c1ccc2c(CCNC3CCCCC3)c[nH]c2c1
InChIKey: PLSKYMILYXFEOK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 242.37, ALogP 3.63, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): Clc1ccc(COc2ccccc2-c2ccnc3ncnn23)cc1
InChIKey: FGUCJMRKVDKWBH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.78, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1
InChIKey: DOPSJRPVRWAEOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 3.54, HBA 5, HBD 1, PSA 88.37, QED 0.68