lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](CCCC)(Cc3cc(C#N)ccc31)O2
InChIKey: MKKOLFMJSZUBOM-LADGPHEKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.5, ALogP 4.77, HBA 5, HBD 0, PSA 64.25, QED 0.71
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]3OC(C)=O)[C@@H]1O
InChIKey: SDZRWUKZFQQKKV-DOTFESBXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.63, ALogP 2.92, HBA 6, HBD 3, PSA 112.93, QED 0.43
Compound (SMILES): COc1cccc(CN2C[C@]34C=C[C@H](C[C@@H]3S2(=O)=O)O4)c1
InChIKey: GGKBRUHNAHSASF-QLFBSQMISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.37, ALogP 1.31, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(c4ccccc4CC)C(=O)[C@H]13)O2
InChIKey: CNZTXOSZDSPHLM-ICHYPFNWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.46, ALogP 3.27, HBA 4, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): CCc1ccccc1N1C[C@@]23C=C[C@H](O2)C(C(=O)OCC(C)C)[C@H]3C1=O
InChIKey: JLKVLMZGGJSAFO-GKJHVQIUSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.43, ALogP 2.73, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCCC[C@]12Cc3cc(OC)c(OC)cc3[C@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2
InChIKey: BFLVHOOXEHNJMX-AZGAKELHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.49, ALogP 5.27, HBA 6, HBD 0, PSA 67.13, QED 0.53
Compound (SMILES): O=C(O)/C=C(/C(=O)O)[C@]12CCN3CC4=CCO[C@@H]5CC(=O)N[C@@H]1C5[C@H]4C[C@H]32
InChIKey: LBAWZETUMGOMOM-HOEVBRJESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.39, ALogP 0.01, HBA 5, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CCCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2
InChIKey: TZEOWIQTROOJRX-UQQAWXHLSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.42, ALogP 1.54, HBA 5, HBD 0, PSA 65.07, QED 0.36
Compound (SMILES): C[C@H]1CCC/C=C/[C@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1
InChIKey: ZZWKZQDOSJAGGF-WLNFFEQUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 365.47, ALogP 2.07, HBA 6, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): C=CC1=C[C@@H](O)[C@H]2O[C@H]2C12OCCCO2
InChIKey: HOAZDOMAZVQBKK-XNWIYYODSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 210.23, ALogP 0.37, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: KRVUABWNVFEENZ-XVNOJTOZSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 691.74, ALogP 2.18, HBA 14, HBD 2, PSA 169.3, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCOC(=O)C13
InChIKey: XRHDJZBKMGSKTH-ALJWWMGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.55, ALogP 2.31, HBA 9, HBD 0, PSA 111.68, QED 0.33
Compound (SMILES): CCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CC4CCCO4)C(=O)[C@H]13)O2
InChIKey: CWKHMXLOOBRICA-WNBXRGJCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.37, ALogP 0.9, HBA 5, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): CC(=O)c1ccc([C@@H]2C[C@]34CN(Cc5cccc(C(F)(F)F)c5)S(=O)(=O)[C@H]3C[C@@H]2O4)cc1
InChIKey: LAUKDTAPJQRHEN-CMOCDZPBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.49, ALogP 4.14, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-AFPOFPRFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCCC(=O)C13
InChIKey: HMSNLNAQKOGORB-XKYPJADLSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.58, ALogP 3.11, HBA 8, HBD 0, PSA 102.45, QED 0.43
Compound (SMILES): C/C=C\C1=C(CO)[C@H](O)[C@H]2O[C@@H]2[C@@H]1O
InChIKey: QVUUTMGAHHMHQA-KLWXAGMVSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 198.22, ALogP -0.65, HBA 4, HBD 3, PSA 73.22, QED 0.52
Compound (SMILES): CCOC(=O)C1[C@@H]2C=C[C@]3(CN(C(C)c4ccc(OC)cc4)C(=O)[C@H]13)O2
InChIKey: JDRAQFXCNZIIPO-YKWRVBIISA-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 357.41, ALogP 2.1, HBA 5, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): CCCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2
InChIKey: RYBHMPAUQBHUNT-ZOVANLMSSA-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 317.34, ALogP 1.51, HBA 5, HBD 0, PSA 68.98, QED 0.61
Compound (SMILES): C=C(C)CC1N(c2cccc(OC)c2)C(=O)[C@@H]2C(C(=O)O)[C@@H]3C=C[C@@]12O3
InChIKey: NAMJXTOLLRLBNM-SLSBCVLSSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.39, ALogP 2.4, HBA 4, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2
InChIKey: CSXNBLNPQHJLEI-UKILVPOCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.45, ALogP 5.12, HBA 5, HBD 0, PSA 72.46, QED 0.61
Compound (SMILES): O=S1(=O)[C@H]2C[C@H]3C=C[C@@]2(CN1Cc1cccc(C(F)(F)F)c1)O3
InChIKey: CNIXXLCVUIBDSB-RDBSUJKOSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 345.34, ALogP 2.32, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CS(=O)(=O)O.Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: XRRFZOCDAWPIBB-ONIXXLMQSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 415.49, ALogP 3.84, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@@H](O)C[C@]2(O)C/C=C\C(=O)O1
InChIKey: YARPKTMEHCQHGA-MBPFCDPFSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.36, ALogP 2.11, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: DNFJSIPZGYBGON-TYAWAVFVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.55, ALogP 4.36, HBA 7, HBD 0, PSA 99.88, QED 0.37
Compound (SMILES): CC12C[C@]3(O)OC(O1)C1(COC(=O)c4ccccc4)[C@@H]3CC21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YKRGDOXKVOZESV-KOYXRYMISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.47, ALogP -1.36, HBA 11, HBD 5, PSA 164.37, QED 0.31
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C=O)[C@H]1C[C@@H]23)Nc1ccccc14
InChIKey: VFUITWPFKLGEQA-FGJKEHQJSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 292.38, ALogP 2.86, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C1[C@@]1(OCO[C@@]15C[C@H](OC)[C@@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24
InChIKey: XTLROSDJDZHIIK-MPGYDWSBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.61, ALogP 1.29, HBA 8, HBD 1, PSA 78.85, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1C(=O)N(c2ccccc2)C(=O)C13
InChIKey: PIEHJPMGQNQUGU-AQWZJYSPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 607.62, ALogP 2.93, HBA 9, HBD 0, PSA 122.76, QED 0.24
Compound (SMILES): COC(=O)C(C(=O)OC)[C@@H]1c2ccccc2[C@H]2C(=C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)N1C(=O)OC
InChIKey: HCBBFDNRXGQXCE-OIQDKXCASA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.55, ALogP 3.19, HBA 8, HBD 0, PSA 119.52, QED 0.25
Compound (SMILES): CCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(CC)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O
InChIKey: MGZXRQLZGGIKLA-SJXHFDRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.51, ALogP 1.93, HBA 8, HBD 0, PSA 102.45, QED 0.48
Compound (SMILES): Br.CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12.O.O.O
InChIKey: LACQPOBCQQPVIT-HOVKCWTLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(C)n(Cc3ccccc3)c1=O)O2
InChIKey: CSOWJAJILKNKPQ-AHKZPQOWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.52, ALogP 5.02, HBA 5, HBD 0, PSA 64.25, QED 0.57
Compound (SMILES): CC1=C(CO)C(=O)OC([C@@H](C)C2CC[C@H]3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-HFGAXBGYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cc(C)c(-c2cc([C@H](C)O/N=C3/[C@H]4O[C@H]4[C@@H](O)[C@H]4[C@H]3CCn3c(=O)n(-c5ccccc5)c(=O)n34)on2)c(C)c1
InChIKey: IYQFJRWGCURKTE-NIDJPEDUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 557.61, ALogP 3.22, HBA 11, HBD 1, PSA 129.31, QED 0.29
Compound (SMILES): CCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: KMXLKFPGFHFDLC-UQQAWXHLSA-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 347.44, ALogP 2.37, HBA 5, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(c4ccccc4CC)C(=O)[C@H]13)O2
InChIKey: SMBHTVWBJZTLQK-GKJHVQIUSA-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 355.43, ALogP 2.88, HBA 4, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)O[C@@]1(CCCCN3C(=O)c4ccccc4C3=O)Cc3cc(C#N)ccc3[C@@H]2O1
InChIKey: XVMTVJUJKAHFEC-FREGXXQWSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 496.56, ALogP 5.01, HBA 6, HBD 0, PSA 96.7, QED 0.43
Compound (SMILES): CCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2
InChIKey: BJLOPVKFECOISX-GKJHVQIUSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.43, ALogP 2.35, HBA 4, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1
InChIKey: KQNZDYYTLMIZCT-RCOQJRSISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@@H]2[C@H]3C)cc1
InChIKey: WSCCZHJZVDZUSC-BHOULKKZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.45, ALogP 4.16, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(C)n(-c3ccccc3)c1=O)O2
InChIKey: KGQUXFRSLUUCHW-AZGAKELHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.49, ALogP 4.96, HBA 5, HBD 0, PSA 64.25, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(CN2C[C@@]34C=C[C@H](C[C@@H]3S2(=O)=O)O4)c1
InChIKey: HNNXXPUWRWTCGI-RDBSUJKOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.34, ALogP 1.21, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): COC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: OIMVXRBBDDKOPR-HSFPCVPJSA-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 305.36, ALogP 1.2, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CC1=C[C@H]([C@@H]2/C(=N\O)C=C(C)CC2(C)C)[C@@H](O)C(C)(C)C1
InChIKey: JFSZVSHUGZIAMG-PUBKMSNPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.44, ALogP 4.16, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1ccccc1)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3cc(C#N)ccc31)O2
InChIKey: JELBGCMYZJIDOS-MFACQUFMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 571.63, ALogP 5.29, HBA 7, HBD 0, PSA 101.63, QED 0.22
Compound (SMILES): COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CC[C@]4(C)C3=CC(=O)OC4c3ccoc3)[C@@]1(C)C2=O
InChIKey: XLRKFSDSKCYZBE-XNUKVDOUSA-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 466.53, ALogP 4.28, HBA 7, HBD 0, PSA 99.88, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]21OC(C)=O
InChIKey: PHEDXBVPIONUQT-GQPQGOGBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: KNJKRQXCFJCQHC-ONIXXLMQSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5.Cl
InChIKey: RGPDIGOSVORSAK-MFCSJFNISA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): C=C[C@]1(C)C[C@H](OC(=O)CO)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]32)[C@H](C)[C@H]1O
InChIKey: ZRZNJUXESFHSIO-JTHSUCHRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.51, ALogP 2.89, HBA 5, HBD 2, PSA 83.83, QED 0.58
Compound (SMILES): CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)[C@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: JVBLTQQBEQQLEV-PBXYJOALSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 467.6, ALogP 0.27, HBA 8, HBD 3, PSA 100.85, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)CC(C)(C)C2
InChIKey: KCLLWPJQHOMTNL-JTSJOTPCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 531.61, ALogP 5.15, HBA 7, HBD 0, PSA 91.37, QED 0.36
Compound (SMILES): CCN1C[C@@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@@H]23)[C@H]14
InChIKey: HKQZUYOVMYOFIT-LSTRASIQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.53, ALogP 1.25, HBA 5, HBD 3, PSA 73.16, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)Oc2cc(C)n(Cc3ccccc3)c(=O)c21
InChIKey: QEEQNWYZPSEZOZ-LBHUVFDKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 606.68, ALogP 5.44, HBA 8, HBD 0, PSA 96.3, QED 0.18
Compound (SMILES): CCC(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@](C)(C2=O)C(CC(=O)OC)C1(C)C
InChIKey: OVTKCGJIOHGDAN-UOGNMDALSA-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 554.68, ALogP 5.75, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@H]2C1=O
InChIKey: MBCPVQLLSPBHSA-IHWYPQMZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 194.19, ALogP -0.23, HBA 4, HBD 1, PSA 66.9, QED 0.62
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](O)[C@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@@H]23)[C@H]14
InChIKey: HKQZUYOVMYOFIT-CRSSNXLOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.53, ALogP 1.25, HBA 5, HBD 3, PSA 73.16, QED 0.68
Compound (SMILES): CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O
InChIKey: ATFNSNUJZOYXFC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 154.12, ALogP -0.26, HBA 4, HBD 1, PSA 66.9, QED 0.49
Compound (SMILES): CCN1C[C@]2(C)CC[C@@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@H](C[C@@H]23)[C@H]14
InChIKey: HKQZUYOVMYOFIT-JHDCVQSYSA-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 377.53, ALogP 1.25, HBA 5, HBD 3, PSA 73.16, QED 0.68
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12C1C(=O)CCCC13
InChIKey: XMPZYFWUZHWNMD-WUXHXCLUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.51, ALogP 1.93, HBA 8, HBD 0, PSA 102.45, QED 0.49
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@@H]1[C@H]3O
InChIKey: UEUFJJPZLIPDPY-AJALUEKKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.28, ALogP -0.74, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): COC(=O)CC1[C@@]2(C)C[C@]34OC5(C)OC6(C7CC(=O)OC(c8ccoc8)[C@]7(C)CCC6(O5)[C@]13C)C(OC(C)=O)[C@]4(OC(C)=O)C2OC(C)=O
InChIKey: YPMCZGZXAYJNQF-YCXHNVDJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 686.71, ALogP 3.44, HBA 14, HBD 0, PSA 172.33, QED 0.31
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: YOTCKRFNSMJTGD-UGGWQBKZSA-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 512.6, ALogP 4.73, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)CC1C(C)(C)C(=O)C2CC3C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: SWTDXMBCOHIACK-LIQJXFECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.55, ALogP 4.22, HBA 7, HBD 0, PSA 99.88, QED 0.48
Compound (SMILES): CCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2
InChIKey: WOASBWCMPINWIO-KAEICOCISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 309.36, ALogP 0.76, HBA 5, HBD 0, PSA 65.07, QED 0.39
Compound (SMILES): CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C
InChIKey: IUPCWCLVECYZRV-BCJGNPDCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 581.75, ALogP 2.67, HBA 10, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C)N(CC1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@H]13)CC2
InChIKey: ZFZHYNHHVLSRHQ-HGFDTXEYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.6, ALogP 4.15, HBA 6, HBD 0, PSA 60.53, QED 0.5
Compound (SMILES): CC(C)CCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: QSPUODWHQMJTCS-SXHFVNFZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.46, ALogP 2.62, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4COC(CC41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-XXVYUQGQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314.Cl
InChIKey: BWFKBOSEDNYSHX-LUGHZJQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): C/C=C(\C)C(=O)OC1CC(OC(C)=O)[C@@]2(C(=O)OC)COC3C2[C@@]12CO[C@](O)(C(=O)OC)C2[C@](C)(C12O[C@]1(C)C1CC2OC2OC=C[C@]21O)C3O
InChIKey: FTNJWQUOZFUQQJ-PBKHOPJGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 720.72, ALogP -0.2, HBA 16, HBD 3, PSA 215.34, QED 0.14
Compound (SMILES): CCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(Cc1ccccc1)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O
InChIKey: ZJKRSKDXJUJFDW-VUGZBWBSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.58, ALogP 3.11, HBA 8, HBD 0, PSA 102.45, QED 0.41
Compound (SMILES): COC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3CC[C@H]4C[C@@H]5CC[C@]4(C)C3(O5)[C@@H](Br)[C@@H](Br)[C@@]12C
InChIKey: XRRHDGKBIMJRKD-VAJIVNJRSA-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 546.38, ALogP 6.5, HBA 3, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1
InChIKey: KQNZDYYTLMIZCT-XIIXKOQVSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=C(O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: UDUGSHGYQZDWDK-PGKFJJQQSA-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 291.33, ALogP 1.11, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)CCC2
InChIKey: XPDHYTWGFHEXSX-LITSAYRRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.55, ALogP 4.52, HBA 7, HBD 0, PSA 91.37, QED 0.41
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChIKey: UZCMWLOJYKFGQB-OZIKNWMFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.3, ALogP 1.5, HBA 4, HBD 1, PSA 66.9, QED 0.62
Compound (SMILES): CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H]3O[C@@H]32)C1
InChIKey: OZOMYOORCOATGC-RTVRGBPTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.11, ALogP 0.69, HBA 6, HBD 0, PSA 77.49, QED 0.55
Compound (SMILES): O=S1(=O)[C@H]2C[C@H]3C=C[C@@]2(CN1Cc1cccc(Cl)c1)O3
InChIKey: OGUKTKZJOVAPFV-RDBSUJKOSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 311.79, ALogP 1.95, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: INDUNANCUDNZJY-XIPCSZHKSA-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 514.62, ALogP 4.66, HBA 8, HBD 0, PSA 109.11, QED 0.42
Compound (SMILES): C/C=C1/C[N@@+]2(C)CC[C@]34C(=C(C=O)[C@H]1C[C@H]32)Nc1ccccc14
InChIKey: ZEMNDQUOMWGCAZ-GHWIUQFXSA-O
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.42, ALogP 3, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2c1[nH]c2ccccc2c1CCO
InChIKey: YAUKSCGKZYUZRH-DEYYWGMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.41, ALogP 3.27, HBA 2, HBD 2, PSA 39.26, QED 0.85
Compound (SMILES): Cc1cc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@]23O4)ccc1[N+](=O)[O-]
InChIKey: NSCMGPQZHUCTNP-JWKIXQPRSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.5, ALogP 2.44, HBA 7, HBD 1, PSA 124.84, QED 0.31
Compound (SMILES): CCOC(=O)C1=NO[C@@]2(C=C(Br)C3(OCCCO3)[C@H]3O[C@H]32)C1
InChIKey: CDALZEDNNMGFDS-QMDRTORHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.19, ALogP 1.26, HBA 7, HBD 0, PSA 78.88, QED 0.54