lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C
InChIKey: HBIYEOOCMHOAON-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.2, ALogP 3.9, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: DGGQFDVISLXJPQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.55, ALogP 1.78, HBA 8, HBD 2, PSA 104.72, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCCC43)C2=O)cc1
InChIKey: PTKLITULSWPWCX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 375.43, ALogP 2.79, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: PRGIOMDFWSHPTC-QPEQYQDCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 404.43, ALogP 2.52, HBA 7, HBD 3, PSA 120.08, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: DQSQUBOSYYZLTF-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 345.36, ALogP 3.93, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: CZTQCTRCAQHRIM-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 416.41, ALogP 4.52, HBA 5, HBD 1, PSA 90.06, QED 0.37
Compound (SMILES): Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OSDZCCMUWCNEOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.36, ALogP 2.61, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CC1CC3CCC1C3)CC2
InChIKey: MESVHWNKLKGEMS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.44, ALogP 3.41, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: ZNDMXWACGLNQAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 3.67, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)o2)n1
InChIKey: VRRUXVDRYAOJMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.4, ALogP 2.63, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): Cc1n[nH]c(N)c1N=Nc1ccc(Br)cc1
InChIKey: HZYNNKKJLFSZGP-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 280.13, ALogP 3.48, HBA 4, HBD 2, PSA 79.42, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3cc(C)c(C)cc3c2C)CC1
InChIKey: DANYGKFRZPICMK-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 378.47, ALogP 4.33, HBA 4, HBD 0, PSA 45.92, QED 0.68
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2C)cc1
InChIKey: UIDZOGWOSWZXKD-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 251.33, ALogP 3.49, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCC(C)(C)CN(C)C)nc(C)nc21
InChIKey: KQEKISUVJCPMKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.53, ALogP 4.35, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): Cc1nc(N=C(N)Nc2ccccc2)nc2ccccc12
InChIKey: YLFBDKSRAOAFDC-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.33, ALogP 3, HBA 3, HBD 2, PSA 76.19, QED 0.56
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: RDOQVOTZDDPBSG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.81, ALogP 3.84, HBA 6, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2cccc(Cl)c2)c1C#N
InChIKey: SQWGQZUFYHJCOC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.87, ALogP 4.07, HBA 4, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: VWKRLJQOYHQQJQ-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 467.57, ALogP 3.61, HBA 6, HBD 0, PSA 83.72, QED 0.42
Compound (SMILES): CCN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O
InChIKey: KOZCVQYOZANPKQ-FYJGNVAPSA-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 433.49, ALogP 5.17, HBA 5, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O
InChIKey: RBXCNNSCGNJMLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.25, ALogP 2.22, HBA 3, HBD 0, PSA 51.21, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cc(Br)ccc2o1
InChIKey: KPFUGGMLUBWBNK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.34, ALogP 5.34, HBA 6, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)N1CCc2ccccc2C1
InChIKey: TVXFBKSCZCFISK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.38, ALogP 4.68, HBA 1, HBD 1, PSA 15.6, QED 0.45
Compound (SMILES): Oc1cc(O)c2sc(Nc3ccc(F)cc3)nc2n1
InChIKey: JBBNLKMLYZFWTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.28, ALogP 2.99, HBA 6, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccn1
InChIKey: PWUDMGKYHCIOTE-ZRDIBKRKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.5, ALogP 3.37, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1
InChIKey: UQCSLAKDGBJQHP-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 299.36, ALogP 2.63, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(N2CCOCC2)nc1N1CCOCC1
InChIKey: DWSNGRJYFBPVHN-ONEGZZNKSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.39, ALogP 0.33, HBA 7, HBD 2, PSA 104.23, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1cc(Nc2ccccc2)ncn1
InChIKey: JEFAYFZKRGYCRX-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 3.49, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIKey: BTQOYUSQNWOFBI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 558.03, ALogP 6.51, HBA 6, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIKey: YEQFYCUDSXWGKM-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 292.36, ALogP 2.69, HBA 4, HBD 2, PSA 90.19, QED 0.83
Compound (SMILES): COc1ccc2nc(N=C(N)NC(=O)C(C)(C)C)nc(C)c2c1
InChIKey: IBRLPLZKOFPXPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.38, ALogP 2.06, HBA 5, HBD 2, PSA 102.49, QED 0.65
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1-c1nncn1-c1ccccc1
InChIKey: RKOFZSAIAPVLCJ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 26557 nM (pChEMBL 4.579999923706055)
Descriptors: MW 319.32, ALogP 3.05, HBA 6, HBD 1, PSA 81.15, QED 0.61
Compound (SMILES): Cc1ccc(C2=C(Cl)C(=O)C(c3ccc(C)cc3)=C(Cl)C2=O)cc1
InChIKey: KKRDPDNFDFDTRJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.24, ALogP 5.06, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): O=C(CCl)NN=C(c1ccccc1)c1ccccc1
InChIKey: FOGMNOHCZQDZGD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.74, ALogP 2.79, HBA 2, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: KRWJRSCCLBBOLF-HNNXBMFYSA-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 501.58, ALogP 2.82, HBA 7, HBD 4, PSA 151.51, QED 0.41
Compound (SMILES): CCc1ccc(C(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)N(C)C)cc1
InChIKey: CFAUZPSWYWOXHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.6, ALogP 4.78, HBA 5, HBD 2, PSA 70.13, QED 0.37
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)CC1
InChIKey: QVQORAODDWXACM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.58, ALogP 2.22, HBA 6, HBD 1, PSA 99.93, QED 0.57
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1
InChIKey: WNVLPJAJNYJBFT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.38, ALogP 4.37, HBA 5, HBD 2, PSA 76.6, QED 0.67
Compound (SMILES): CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FWTLKTVVDHEQMM-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 20986 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.5, ALogP 5, HBA 2, HBD 0, PSA 7.12, QED 0.47
Compound (SMILES): COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
InChIKey: WYMWYIQTKUGUQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 2.38, HBA 6, HBD 1, PSA 91.14, QED 0.79
Compound (SMILES): O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NCc1ccco1
InChIKey: MNHHHKMGQODCHR-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 448.48, ALogP 4.37, HBA 7, HBD 2, PSA 93.18, QED 0.3
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2snc3ccc(Cl)cc23)CC1
InChIKey: QGMLXEIHZZLDDD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.84, ALogP 3.14, HBA 5, HBD 0, PSA 66.65, QED 0.69
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: LMNOKOKSRGEJLQ-CQGIGXBHSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.64, ALogP 5.09, HBA 6, HBD 0, PSA 53.85, QED 0.44
Compound (SMILES): O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1
InChIKey: GPVHHJXZSYWRHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.56, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CN1C(=O)c2ccc(N3CCCC3)cc2C1=O
InChIKey: BUSNFAONONZYCM-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 230.27, ALogP 1.51, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NSEKTJBXFWIVMK-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 458.43, ALogP 4.5, HBA 7, HBD 1, PSA 131.57, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1
InChIKey: MUPMMNKROLDOPJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.56, ALogP 2.71, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1
InChIKey: JJYUYDOGIPUCJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.55, ALogP 4.09, HBA 8, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccc(CCCc3ccccc3)cc2)C(=O)c2ccccc21
InChIKey: ZHELPITUSPZGGN-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 96973 nM (pChEMBL 4.010000228881836)
Descriptors: MW 514.63, ALogP 5.22, HBA 5, HBD 0, PSA 86.26, QED 0.3
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc32)cc1
InChIKey: NRGYIMBCKDUBDA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.67, ALogP 5.5, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1
InChIKey: FVABUMKGVYCADC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.39, ALogP 1.16, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): O=C(NC(=S)Nc1cccc2c(O)cccc12)c1cccc(Br)c1
InChIKey: CYROQEYYQWKRRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.29, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3cccc3)CC2)c1C
InChIKey: WQBNOKCWAWDPMF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.45, HBA 3, HBD 0, PSA 28.48, QED 0.87
Compound (SMILES): COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: DQWQITFUWFBXON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.22, ALogP 1.1, HBA 6, HBD 3, PSA 104.06, QED 0.52
Compound (SMILES): N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1ccccc1
InChIKey: DKEHVXLGLYZRNF-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 362.42, ALogP 2.29, HBA 7, HBD 4, PSA 141.67, QED 0.53
Compound (SMILES): O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cc2ccccc2cc1O
InChIKey: ABNVUJNIHXHJML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.46, ALogP 3.93, HBA 4, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): Sc1nnc(-c2ccccc2)n1CC1CCCO1
InChIKey: YPGJALXQCAQBNJ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 15963 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.35, ALogP 2.41, HBA 5, HBD 1, PSA 39.94, QED 0.86
Compound (SMILES): CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1
InChIKey: IIIUODMAMXAVRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.53, ALogP 4.66, HBA 8, HBD 2, PSA 89.61, QED 0.46
Compound (SMILES): N#Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2
InChIKey: WRALYSMFIKFFEE-NTEUORMPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.43, ALogP 2.67, HBA 7, HBD 2, PSA 115.44, QED 0.61
Compound (SMILES): O=C(NC1=NC2CCCCC2N1)c1ccccc1
InChIKey: WWYKJYPDLWLCMO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.31, ALogP 1.69, HBA 3, HBD 2, PSA 53.49, QED 0.79
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1
InChIKey: DIZZJHXXEGTXPO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.48, ALogP 5.11, HBA 4, HBD 3, PSA 83.22, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIKey: XBPVIDWSKBOIOM-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 338.37, ALogP 2.2, HBA 8, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: GVRDUCCDVVFFCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.52, ALogP 3.48, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1nc(S)sc1Cc1ccc(F)cc1
InChIKey: MXRUZUMVEKHIHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 239.34, ALogP 3.47, HBA 3, HBD 1, PSA 12.89, QED 0.79
Compound (SMILES): COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: JGDDLGRMLWKQSF-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 342.42, ALogP 3.67, HBA 6, HBD 0, PSA 76.12, QED 0.62
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C(=O)O)CO1
InChIKey: VMYDQLIFTRBNHQ-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 321.35, ALogP 3.14, HBA 5, HBD 2, PSA 88.77, QED 0.91
Compound (SMILES): O=C1/C(=C/NCc2ccccn2)c2ccccc2C(=O)N1c1ccccc1
InChIKey: QAJWZGYXOSFIFG-HMMYKYKNSA-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 355.4, ALogP 3.4, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cnccn3)c3nnnn3c2cc1C
InChIKey: PIDJOKOLZWJTLK-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 467.49, ALogP 3.26, HBA 9, HBD 0, PSA 107.63, QED 0.39
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C
InChIKey: USSUECRVHBFCJW-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.56, ALogP 5.02, HBA 8, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1
InChIKey: MFXWVLYUMPVZJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.49, ALogP 3.96, HBA 8, HBD 0, PSA 66.24, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)c2cnccn2)c1
InChIKey: DWCXLMXDMVCVEN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.38, ALogP 0.44, HBA 7, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIKey: DCMLVBLQTHKDMZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5160.57 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.51, ALogP 4.4, HBA 6, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): c1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: WXHGHNWLPZSBCN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): N#CC1=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: HONILTXLATVKTO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.57, ALogP 5.08, HBA 6, HBD 1, PSA 82.48, QED 0.63
Compound (SMILES): C=CCn1c(=N)c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: YPZUGUOOHNJCMI-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 324.34, ALogP 1.41, HBA 7, HBD 1, PSA 89.45, QED 0.45
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C
InChIKey: SSUCICNGYRUZSE-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 321.43, ALogP 3.2, HBA 5, HBD 1, PSA 56.36, QED 0.78
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc(OC)c1OC
InChIKey: UAGQAHRXLUIQGO-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.47, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1
InChIKey: FKTATLDZMUDZJI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4718 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.47, ALogP 1.91, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): Nc1ccc2c3c(cccc13)CC2
InChIKey: JEUAWMJVEYFVNJ-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 169.23, ALogP 2.52, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): COC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIKey: GSNJBINZDZXIGI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 344.37, ALogP 3.72, HBA 4, HBD 0, PSA 60.44, QED 0.54
Compound (SMILES): CN1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1
InChIKey: JRAHNQXWGLZOJC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.47, ALogP 2.48, HBA 5, HBD 2, PSA 64.26, QED 0.75
Compound (SMILES): Clc1ccc(CONc2ncnc3nonc23)c(Cl)c1
InChIKey: JHQPLQCRPYJGPP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.12, ALogP 2.86, HBA 7, HBD 1, PSA 85.96, QED 0.74
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: LTSHTWANKOVEMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.47, ALogP 2.38, HBA 5, HBD 0, PSA 48.91, QED 0.83
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(N3CCc4ccccc4C3)ncc21
InChIKey: ZIHSMWIIDFJPCV-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.44, ALogP 3.95, HBA 4, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): CNCCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: XECQQDXTQRYYBH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.37, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccccc2s1
InChIKey: GAUZBXMEYGHPTF-SOFGYWHQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.36, ALogP 3.68, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S
InChIKey: ZWAVUNOLBUFTGD-XFFZJAGNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.42, ALogP 2.86, HBA 4, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: ITNORDBLOBPAOO-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 256.26, ALogP 2.37, HBA 4, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1
InChIKey: RMAXDBDQAJVXSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.51, ALogP 2.92, HBA 6, HBD 1, PSA 97.41, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: KQKCTDMBCMBEFE-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  928 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 453.39, ALogP 3.96, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: NCMBUTNTNRALQG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.46, ALogP 3.13, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccnc(S)n2)cc1
InChIKey: ZRXJKQAUCSXMTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 202.28, ALogP 2.74, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: MRNSPSQQPKMBEJ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 16606 nM (pChEMBL 4.78000020980835)
Descriptors: MW 454.69, ALogP 5.63, HBA 8, HBD 0, PSA 41.9, QED 0.44
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(Cl)cc1
InChIKey: YLOCCTNZHHPWTC-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 335.79, ALogP 4.51, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: LBSDEPHHOYZISL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.51, ALogP 2.57, HBA 7, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: NVJCUSHRHPTHNL-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.39, ALogP 4.22, HBA 1, HBD 0, PSA 8.81, QED 0.63