lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)COc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: IQPWOVJACDCMBH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.4, ALogP 3.96, HBA 4, HBD 2, PSA 80.57, QED 0.55
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: ONQZRHQJXLXCGI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.48, ALogP 3.35, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2F)no1
InChIKey: ZJAXFAMENQNAPP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.29, ALogP 3.88, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: CYDYZLAMHRNBAH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.36, ALogP 3.9, HBA 7, HBD 0, PSA 104.1, QED 0.49
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(F)cc1
InChIKey: UHKVTDAMDJCTIL-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 308.32, ALogP 2.42, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIKey: YCPQPVTUKBLFGX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 430.53, ALogP 2.11, HBA 6, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): CC(=O)NCc1ccc2[nH]c(C)cc2c1
InChIKey: KDSPEYYWAFYITB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 202.26, ALogP 2.11, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccccc1
InChIKey: AFIUKPIKKLBRLF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.52, ALogP 3.86, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ZNLGNSHCFAJSTE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.61, ALogP 5.32, HBA 6, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1
InChIKey: JWJJBNLDNFXLNE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.38, ALogP 4.75, HBA 4, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: DCQQDGBPVNFMKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.46, ALogP 3.7, HBA 8, HBD 2, PSA 117.43, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)cc1
InChIKey: ATOKFNWTTQFROS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.31, ALogP 0.42, HBA 6, HBD 1, PSA 93.14, QED 0.37
Compound (SMILES): Cc1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)o1
InChIKey: UJALZUWGULLIEZ-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 327.39, ALogP 5.08, HBA 4, HBD 0, PSA 51.81, QED 0.53
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)c4ccc(OC)cc4)ccc32)C1
InChIKey: XBVRGODRZFHYLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 2.76, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1cc(Br)ccc1OC
InChIKey: VHYZBCDJXQSZHD-YRNVUSSQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.17, ALogP 2.67, HBA 3, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
InChIKey: XJXAIYFFJNCVCF-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 35867 nM (pChEMBL 4.445000171661377)
Descriptors: MW 570.47, ALogP 6.14, HBA 8, HBD 1, PSA 107.25, QED 0.1
Compound (SMILES): Clc1ccc(Cl)c2sc(N3CCCC3)nc12
InChIKey: VKVXVSZEJHGECF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.19, ALogP 4.2, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1
InChIKey: DMHWROJHDQJCCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIKey: UHKBQVSZRYZCSE-VOTSOKGWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.34, ALogP 2.23, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIKey: YMBZDMAJMLMFBD-CMDGGOBGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.37, ALogP 2.65, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc21
InChIKey: JMDYYCXLFUZLNQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 324.43, ALogP 3.35, HBA 5, HBD 1, PSA 51.97, QED 0.72
Compound (SMILES): COc1ccc(C(C)NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: SDIVMSVENIHGNL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.79, ALogP 3.51, HBA 5, HBD 1, PSA 90.7, QED 0.6
Compound (SMILES): COc1ccc(/N=[N+](/[O-])c2ccc(OC)cc2)cc1
InChIKey: KAEZRSFWWCTVNP-FOCLMDBBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.28, ALogP 3.63, HBA 4, HBD 0, PSA 56.89, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1
InChIKey: JUQKGIKRKGDJLN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.38, ALogP 1.74, HBA 6, HBD 3, PSA 123.19, QED 0.62
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: CLCLATSFTLZCMO-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.53, ALogP 3.45, HBA 6, HBD 1, PSA 45.17, QED 0.73
Compound (SMILES): O=c1[nH][nH]c(=S)n1C1CCCCC1
InChIKey: XLRPFBACBJJYFG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 199.28, ALogP 1.74, HBA 3, HBD 2, PSA 53.58, QED 0.68
Compound (SMILES): Oc1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: HALDNGRQEBBUSK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.46, ALogP 3.21, HBA 6, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: QPHMOJIRVMWBBS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.4, ALogP 2.7, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)c4ccc(O)cc4)o3)c3ccccc3n2)cc1OC
InChIKey: NEPRUEYVUDYLPJ-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 483.48, ALogP 5.03, HBA 9, HBD 1, PSA 116.8, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(C)c1
InChIKey: VCERAGQXISOSRE-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 339.83, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(CNCc1ccccn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: XQPBXENYDPYWAI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 394.4, ALogP 2.67, HBA 5, HBD 2, PSA 66.49, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1
InChIKey: XSWVBZHBJKXQMC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.55, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C
InChIKey: BGXBSWUCCSBLAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 462.58, ALogP 6.4, HBA 5, HBD 2, PSA 75.95, QED 0.18
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIKey: GBNBUVHNJXEXDE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.53, ALogP 2.98, HBA 7, HBD 0, PSA 79.54, QED 0.48
Compound (SMILES): CC(C)CN=C(S)Nc1ccccc1F
InChIKey: AUAKUXNPCZZAQY-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 226.32, ALogP 3.18, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCCCCCc1c(O)nc2ccccc2c1O
InChIKey: BZEGLZNTZXNBCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.32, ALogP 3.77, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1=O
InChIKey: FRJMPBPWQRGDFW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.59, ALogP 2.7, HBA 4, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: FVRPGDIBMHBTHA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 288.33, ALogP 3.54, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: SIAMCDIHXZUXRD-XNTDXEJSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.31, ALogP 2.66, HBA 3, HBD 1, PSA 76.11, QED 0.67
Compound (SMILES): COc1ccc(Br)c2oc(SC)cc(=O)c12
InChIKey: QOSMXOQNDSDYCP-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 301.16, ALogP 3.29, HBA 4, HBD 0, PSA 39.44, QED 0.8
Compound (SMILES): CC(=O)N(C)/C=C1\Sc2ccccc2C1=O
InChIKey: ATPLOHWHOCOCBL-XFFZJAGNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.29, ALogP 2.29, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=C(c1ccccc1)c1cnc(-c2ccccc2)s1
InChIKey: LWTNKOJBANXELS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 4.04, HBA 3, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)nc1
InChIKey: XWDYOLNZVCVZSH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.3, ALogP 3.1, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)N1CCc2ccccc21
InChIKey: RFVUMEUMLNAOHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.55, ALogP 5.35, HBA 4, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CCCCc1ccc(NC(=O)C2CCCO2)cc1
InChIKey: HKKFJNCYNZHEHZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 13372.96 nM (pChEMBL 4.869999885559082)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OCc4nn[nH]n4)ccc23)cc1
InChIKey: QVPAYRZMRGDEFZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9180 nM (pChEMBL 5.0370001792907715)
Descriptors: MW 364.36, ALogP 2.87, HBA 7, HBD 1, PSA 103.13, QED 0.54
Compound (SMILES): Cc1ccc(OCCSc2cc(C)nc(N)n2)cc1
InChIKey: NVDLOSNBYJFTEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.38, ALogP 2.85, HBA 5, HBD 1, PSA 61.03, QED 0.52
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1
InChIKey: ZARBXUOTLHEELY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.97, ALogP 4.24, HBA 6, HBD 1, PSA 50.91, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1
InChIKey: IWJNBSLDGVYCQZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3073 nM (pChEMBL 5.51200008392334)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: POSXQJOKESEPML-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nc2ccccc21
InChIKey: YRNQZHJQWKITFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.49, ALogP 4.07, HBA 8, HBD 2, PSA 101.13, QED 0.49
Compound (SMILES): CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: QQOFIKYXBNAFHI-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 339.46, ALogP 4.91, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1
InChIKey: GJJNUPVHMTVXEL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.33, ALogP 4.16, HBA 5, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: BDZLGPXZWXAROT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.43, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC(=O)c2ccccc2)cc1
InChIKey: GLRXNKPAJFSXBL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.39, ALogP 2.48, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)Nc2ccccc2)cc1
InChIKey: MCIAGORSNUAPLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 300.39, ALogP 3.43, HBA 2, HBD 4, PSA 65.52, QED 0.3
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2
InChIKey: AQBWUEJVFPHJKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.53, ALogP 2.98, HBA 6, HBD 1, PSA 76.56, QED 0.58
Compound (SMILES): COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC
InChIKey: VSXWMIVGZGWKES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.64, ALogP 3.97, HBA 10, HBD 0, PSA 81.43, QED 0.4
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)NCC1CCCO1
InChIKey: AEIKPCUHXPYZKF-CMDGGOBGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.41, ALogP 1.88, HBA 4, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): COc1cccc(OC)c1OCCCOc1cccc2cccnc12
InChIKey: YGSVCBJIMCQDCK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.39, ALogP 4.1, HBA 5, HBD 0, PSA 49.81, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2
InChIKey: XSIAVDJMZCQZQX-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 300.36, ALogP 2.79, HBA 4, HBD 0, PSA 51.54, QED 0.88
Compound (SMILES): O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12
InChIKey: PKSNUQRKJIEUSQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 63850 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.57, ALogP 4.77, HBA 2, HBD 0, PSA 30.21, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1S(=O)(=O)N1CCOCC1
InChIKey: VTRZETWGRGAWKC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.58, ALogP 3.76, HBA 6, HBD 1, PSA 97.19, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCOCC3)o2)cc1
InChIKey: REXHSFNLVZFXQC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 343.42, ALogP 3.63, HBA 4, HBD 0, PSA 51.91, QED 0.85
Compound (SMILES): CCOC(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: XRMLPFDMNFIMSI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.34, ALogP 2.63, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccco1
InChIKey: MHHOAURJPHCKAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.4, ALogP 3.01, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccoc2C)nc1C
InChIKey: XYDGALZNXVYBJO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccc3O)nc3cnccn23)cc1
InChIKey: JXUQURIEOZRBNV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.36, ALogP 4.15, HBA 5, HBD 2, PSA 62.45, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: BENIXRADJDAYSX-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 493.59, ALogP 4.21, HBA 6, HBD 1, PSA 88.18, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C(O)=C(/C([S-])=Nc3ccc(F)c(Cl)c3)[n+]3ccccc3)c2C)cc1
InChIKey: JCMGPEQFOXHVJP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.02, ALogP 6.64, HBA 4, HBD 1, PSA 41.4, QED 0.11
Compound (SMILES): COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C
InChIKey: IPRVWMILZGTUJG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.38, ALogP 3.75, HBA 5, HBD 0, PSA 53.6, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc2c(c1)ncn2C1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIKey: NFMBFMNHHNDARJ-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 433.48, ALogP 4.38, HBA 7, HBD 0, PSA 64.66, QED 0.61
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(Cl)cc1
InChIKey: OMFXUOPIXSUFQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.01, ALogP 5.78, HBA 6, HBD 0, PSA 76.04, QED 0.25
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: QWYKLGMNDCUFBC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Br)cc4)cnc32)c1
InChIKey: KIWACPYNWRTQSB-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 412.25, ALogP 2.8, HBA 7, HBD 0, PSA 74.83, QED 0.52
Compound (SMILES): COc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1
InChIKey: JISRQFYNSLEHAN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): CON(c1nc(N(C)C)nc(N(C)C)n1)S(=O)(=O)c1ccccc1Cl
InChIKey: YHNHWNZBWGMXCV-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 386.87, ALogP 1.41, HBA 8, HBD 0, PSA 91.76, QED 0.69
Compound (SMILES): Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)[nH]n1
InChIKey: NEBUCBBLXVCXJQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 349.44, ALogP 3.35, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1
InChIKey: IZESQGYTPLJGEB-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.19, QED 0.72
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCCCC3)cc2nc1C
InChIKey: UTLRYDKJVXGENU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 3.26, HBA 3, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UNEYAHULDSQRNV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.79, ALogP 5.24, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): CN1CCc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: AVGWYMLCNKIXFE-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.32, ALogP 2.72, HBA 3, HBD 2, PSA 57.26, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C
InChIKey: UNXWHEKNJQKQJW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.46, ALogP 5.15, HBA 3, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: KRFZPLJZACBNAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 273.39, ALogP 3.34, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc3ccccn23)c1C
InChIKey: ZFNZRIFVOJIMIS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 344.44, ALogP 2.77, HBA 7, HBD 0, PSA 61.42, QED 0.49
Compound (SMILES): CC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: QKKQANBQYRPLBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.43, ALogP 2.54, HBA 5, HBD 3, PSA 92.6, QED 0.47
Compound (SMILES): O=C1c2ccccc2-c2ncnc3c(N4CCOCC4)cc(N4CCOCC4)c1c23
InChIKey: BCIGPFPVPQLUQG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.45, ALogP 2.51, HBA 7, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3csc(N)n3)[C@H]2SC1
InChIKey: ARLUIXDNJOUYAM-MOOVTKCVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 0.46, HBA 9, HBD 3, PSA 155.05, QED 0.46
Compound (SMILES): CCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2
InChIKey: HBBIIEOBKUAYAG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 303.82, ALogP 4.33, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2nc(O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: NTPBUPYNHWVJQR-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 422.87, ALogP 4.11, HBA 7, HBD 2, PSA 81.43, QED 0.5
Compound (SMILES): C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc2c(c1)OCO2
InChIKey: IGGMMXQRIWVOQA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.44, ALogP 3.83, HBA 7, HBD 0, PSA 66.24, QED 0.35