lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Nc2cc(F)ccc2C)c2nnn(Cc3ccccc3)c2n1
InChIKey: DOHUNRSHXLVJGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 3.77, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): CC(=O)NC(SC(=S)N(CC(C)C)CC(C)C)C(Cl)(Cl)Cl
InChIKey: AYFLNMQFEINANE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.83, ALogP 4.45, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MYLUDHMSFZETLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.6, ALogP 5.22, HBA 9, HBD 1, PSA 102.33, QED 0.31
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc(O)cc2)C3=O)cc1
InChIKey: PZHRLBFUDSFALY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.43, ALogP 1.86, HBA 7, HBD 3, PSA 158.15, QED 0.48
Compound (SMILES): CCc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1
InChIKey: MMGDGLARAHHBQA-GQECEEOXSA-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 427.51, ALogP 2.66, HBA 7, HBD 1, PSA 107.95, QED 0.6
Compound (SMILES): CN(Cc1c(F)cccc1Cl)c1nnnn1-c1ccccc1
InChIKey: PWLRJNWCTXIFCK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.76, ALogP 3.09, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CCc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1
InChIKey: YHKZNOPKEZKHCV-ACCUITESSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 261.35, ALogP 2.24, HBA 4, HBD 2, PSA 78.91, QED 0.63
Compound (SMILES): O=C(CSc1ncccc1C(=O)O)c1ccccc1
InChIKey: MJHMABNIGSEYKN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 273.31, ALogP 2.75, HBA 4, HBD 1, PSA 67.26, QED 0.67
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCN(c4ccccc4)CC3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12
InChIKey: NLLGCKOCGGPZQL-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 598.74, ALogP 6.62, HBA 8, HBD 0, PSA 73.61, QED 0.13
Compound (SMILES): CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1
InChIKey: VKXWAMLSQMPKPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.35, ALogP 0.01, HBA 7, HBD 2, PSA 141.96, QED 0.32
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: NOFQTYABPUTKEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.52, ALogP 0.5, HBA 7, HBD 1, PSA 122.32, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2ccc(N(C)C)cc2)cc1
InChIKey: RMICAPWZOKDYBH-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 394.47, ALogP 3.02, HBA 5, HBD 2, PSA 81.08, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N)c3ccccc3n2)c(OC)c1.Cl
InChIKey: BROTWZHYVQOHSN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 2.97, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2
InChIKey: MHZCSURQWKGTCL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.46, ALogP 2.07, HBA 6, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3
InChIKey: RYSXDBRGNJMEIE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.35, ALogP 1.36, HBA 7, HBD 0, PSA 89.91, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: LUCVQCNFONOMQI-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 400.46, ALogP 3.18, HBA 6, HBD 0, PSA 89.71, QED 0.63
Compound (SMILES): CC1CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)C2C1
InChIKey: BHABKFZVSPMSAA-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 5395 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.82, ALogP 4.08, HBA 5, HBD 0, PSA 76.82, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccco1)C(=O)Nn1cnnc1
InChIKey: OWXXLAAMZIFDKM-XBXARRHUSA-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 229.2, ALogP 0.55, HBA 6, HBD 1, PSA 96.74, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1O
InChIKey: CIDPBVFYISXDHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.22, ALogP 2.04, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): CC1CCCC(C)N1CC(O)COc1c(F)cc(Br)cc1F.Cl
InChIKey: UIARCXMGNOEEIJ-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 378.26, ALogP 3.73, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCNc1ccc(C(=O)O)cc1N
InChIKey: MHEGZWSPTDRZIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 180.21, ALogP 1.4, HBA 3, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)NC(=O)NC1C
InChIKey: MGIQDMSXDDQLCT-JRZJBTRGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.53, ALogP 1.21, HBA 7, HBD 2, PSA 131.11, QED 0.58
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nn1c(=S)[nH]c2ncccc2c1=O
InChIKey: LZPLILBDKVXATC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 397.24, ALogP 2.91, HBA 6, HBD 2, PSA 89.01, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc(-n2cncn2)nc1
InChIKey: YENJUOVUPPAGQM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.26, ALogP 2.19, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: FFWJBIQGXPDRPX-BOPFTXTBSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.66, HBA 5, HBD 2, PSA 105.48, QED 0.76
Compound (SMILES): CSc1nnc(C)c(/C=C/Nc2ccc(C)cc2)n1
InChIKey: BSKBIDKLFKEAEN-CMDGGOBGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.38, ALogP 3.29, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): CC(C)COP(=O)(OCC(C)C)C(O)c1ccc(N(C)C)cc1
InChIKey: ILQSIKUHHWRPJW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.4, ALogP 4.28, HBA 5, HBD 1, PSA 59, QED 0.68
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: RJRJXYMYBXKXAB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.26, ALogP 1.35, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCCC2O)cc1)c1ccccc1
InChIKey: USTLVBOTJNQINT-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 402.52, ALogP 2.69, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: FGANNBMGTBZWGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIKey: CPBBFNFTZJGGOB-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.46, ALogP 2.56, HBA 7, HBD 2, PSA 101.38, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
InChIKey: URWFKRFFJDBSML-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.54, ALogP 4.53, HBA 4, HBD 2, PSA 64.92, QED 0.75
Compound (SMILES): COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: PLHDYMBSONOSQC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.89, ALogP 4.95, HBA 6, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIKey: OUSDSGKYXLEGPC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 9711.51 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.34, ALogP 1.3, HBA 7, HBD 1, PSA 119.17, QED 0.85
Compound (SMILES): O=C1NC(=O)N(Cc2cccs2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VDBFWIMKCUBLTA-SFQUDFHCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.46, ALogP 2.25, HBA 6, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CC1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIKey: OYIAIUUTCSUIIZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 21639 nM (pChEMBL 4.670000076293945)
Descriptors: MW 460.91, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Cl
InChIKey: VBWIMVRMVJGEGY-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 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.81, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: TWBLPCISEHITTR-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 330.41, ALogP 4.73, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CC1CCCC(C(=O)O)N1C(=O)CCSC(=O)c1ccccc1
InChIKey: WBDJVKOBQMEZTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.42, ALogP 2.8, HBA 4, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: IKFTYZFLZWVADA-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.25, ALogP 1.98, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: MMBVNSGWEOBIAM-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.86, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCOCC3)ccc21
InChIKey: VGIFQVICNZJMLN-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 395.44, ALogP -0.74, HBA 8, HBD 0, PSA 107.68, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: PZIBCCJVHQUDDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 4.53, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1F
InChIKey: CLSKFSJIPBEKKH-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 300.31, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): C=CCNC(=O)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: WOTRZYIYHMNDFF-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.44, ALogP 4.06, HBA 7, HBD 2, PSA 119.16, QED 0.23
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(c2ccccn2)CC1
InChIKey: NXFBQGPCVWTNBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.38, ALogP 1.98, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc(OC)c2C#N)cc1OC
InChIKey: QDYVCORVEHEEFA-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.42, ALogP 4.37, HBA 6, HBD 0, PSA 64.37, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc1
InChIKey: UAQWGNZYFFZLLD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.46, ALogP 3.02, HBA 7, HBD 0, PSA 81.87, QED 0.65
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOc1ccccc1[N+](=O)[O-]
InChIKey: ZHJNHXLMUDUZBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.26, ALogP 2.8, HBA 5, HBD 0, PSA 81.8, QED 0.48
Compound (SMILES): CCCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIKey: HVCQBDXLBDAJNV-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 286.31, ALogP 2.52, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
InChIKey: PXNBEFBDYYDWDF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  29700 nM (pChEMBL 4.5269999504089355)
Descriptors: MW 395.25, ALogP 2.35, HBA 7, HBD 0, PSA 71.05, QED 0.62
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
InChIKey: GRMNPIMXTDZORK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.3, ALogP 4.83, HBA 4, HBD 1, PSA 53.68, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC
InChIKey: FVCXXEQAENEVOX-RMKNXTFCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.53, ALogP 2.69, HBA 6, HBD 1, PSA 94.17, QED 0.66
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIKey: WECJUFGLQJQXMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.43, ALogP 2.4, HBA 8, HBD 1, PSA 108.11, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(CN(Cc3c(C)nn(C)c3C)C(C)C)c(C)o2)o1
InChIKey: LOJSURQQIVTLNL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.47, ALogP 4.31, HBA 6, HBD 0, PSA 60.23, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)C(C(=O)c1ccccc1)n1ccccc1=O
InChIKey: UWYMSOBUXIGZFI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 355.44, ALogP 1.73, HBA 5, HBD 1, PSA 71.41, QED 0.55
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(C(N)=O)cc2)cc1
InChIKey: YZYIYCQWTJRWLV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.44, ALogP 4.15, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)o1
InChIKey: XTSGATWZIGXXHQ-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 419.2, ALogP 4.15, HBA 4, HBD 1, PSA 54.71, QED 0.81
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCSC1CCCCC1
InChIKey: RKWPZWJHAVDHQN-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 323.46, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: BCSQWBDVLIHPCQ-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 473.57, ALogP 2.8, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): O=C(c1nc2ccc(Cl)cn2c1CNCCn1ccnc1)N1CCCCCCC1
InChIKey: BKCKUQNTMCRCKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.94, ALogP 3.38, HBA 6, HBD 1, PSA 67.46, QED 0.63
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Cl)cc1
InChIKey: KWYQMJJMKCEKEE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1
InChIKey: LRFVIHHEZZZHBA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.5, ALogP 3.08, HBA 6, HBD 2, PSA 110.28, QED 0.6
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc(-c3nnc(S)o3)c2)cc1
InChIKey: BXXNTWSGWJSPJC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.45, ALogP 4.36, HBA 5, HBD 3, PSA 63.31, QED 0.38
Compound (SMILES): CCCCCOc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: HGDVQVHFUPKUMG-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 405.52, ALogP 3.68, HBA 5, HBD 0, PSA 76.82, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: KFKSXENXQRCQML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.46, ALogP 3.37, HBA 7, HBD 1, PSA 93.9, QED 0.67
Compound (SMILES): CCN(CC)CC.COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(=S)[nH]c32)c1
InChIKey: JTBZFKCAEITILH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 429.55, ALogP 4.65, HBA 8, HBD 1, PSA 61.18, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c4c(cccc24)CC3)cc1OC
InChIKey: IFPFGCQMNFFWET-WUXMJOGZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.41, ALogP 4.85, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): COC(=O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)CC1
InChIKey: DFRTXPMCBDSTLR-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 419.48, ALogP 3.65, HBA 7, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): COCc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)OC
InChIKey: ZULOOWGURHYWAG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.27, ALogP 2.41, HBA 6, HBD 0, PSA 78.63, QED 0.55
Compound (SMILES): CCC(C)c1ccc(OCC(=O)O)cc1
InChIKey: AMFQZVLREQJRQU-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 208.26, ALogP 2.66, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccncc3)no2)cc1
InChIKey: OBTIKOJYPPLVEA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.4, ALogP 2.26, HBA 6, HBD 0, PSA 89.19, QED 0.71
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: MTVDHPMZNYZXSB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.72, ALogP 4.38, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccccc2Cl)s1
InChIKey: KVPBZSNAOWHSNM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 376.91, ALogP 4.42, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): COc1cccc(OCC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1
InChIKey: FAUBMMXDQSAPQE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.88, ALogP 4.21, HBA 6, HBD 0, PSA 77.69, QED 0.55
Compound (SMILES): COC(=O)c1ccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)cc1
InChIKey: QETHVGRWSOVJCW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.5, ALogP 3.68, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cnccn2)cc1C
InChIKey: WNOAUXNKOGWIJR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 227.27, ALogP 2.35, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC1CCN(c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2[N+](=O)[O-])CC1
InChIKey: ZZCCRPWAWNJPJW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.47, ALogP 3.81, HBA 7, HBD 1, PSA 101.26, QED 0.62
Compound (SMILES): O=C1CCC2c3ccc4ccccc4c3CCN12
InChIKey: CXGOPWBYMXNTOM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.3, ALogP 3.06, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIKey: XIWGCYLPGVDLEK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.44, ALogP 2.93, HBA 9, HBD 0, PSA 88.61, QED 0.42
Compound (SMILES): CCNCCNC(=O)c1c(O)nc2c(c1O)CCCC2
InChIKey: NVXJSLFNYOPVPX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.34, ALogP 0.71, HBA 5, HBD 4, PSA 94.48, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccn1
InChIKey: XWEAHMYQJKXLML-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.3, ALogP 2.29, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): CC(NC(=O)Oc1ccccc1)C(c1cccs1)N1CCOCC1
InChIKey: VOHNDJJOUBPZPU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.45, ALogP 3.3, HBA 5, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCc2ccccc21
InChIKey: PMTIYQBEPKCLTG-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 356.78, ALogP 4.65, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(C)cc2)n1
InChIKey: IXFVFOGZYXVQIV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.37, ALogP 3.81, HBA 7, HBD 0, PSA 79.77, QED 0.48
Compound (SMILES): CCN=C(S)NN=C1CCC(C(C)(C)C)CC1
InChIKey: NNKCLDRIYYLWKG-PTNGSMBKSA-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 255.43, ALogP 3.47, HBA 2, HBD 2, PSA 36.75, QED 0.34
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Br)cc1
InChIKey: FFCQOFCUUWRAPU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.3, ALogP 5.09, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccnc1
InChIKey: FWKPJZOJEOCACF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.58, ALogP 4.4, HBA 8, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): Br.C=CCN1C(c2ccccc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: RSUNEWRLWZWDFF-SIZUISDESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.59, ALogP 4.53, HBA 8, HBD 0, PSA 70.21, QED 0.39
Compound (SMILES): Nc1cc(O)nc(SCc2ccc(Cl)cc2)n1
InChIKey: NBYQRHXJDNHGJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.74, ALogP 2.71, HBA 5, HBD 2, PSA 72.03, QED 0.66
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccn1
InChIKey: WKKYLFJMGFCKCS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.34, ALogP 2.49, HBA 7, HBD 1, PSA 98.73, QED 0.62
Compound (SMILES): Clc1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1
InChIKey: YLHNXEFEKGQGGX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.86, ALogP 4.92, HBA 3, HBD 0, PSA 19.62, QED 0.66
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: QHRBLPZVDAWMNS-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 396.83, ALogP 4.68, HBA 5, HBD 1, PSA 84.49, QED 0.61