lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1
InChIKey: KRHLNBMPDUWYEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-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 = 4503.72 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1
InChIKey: LLHVRXFKIUMHND-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.55, ALogP 4.34, HBA 7, HBD 0, PSA 86.51, QED 0.59
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1
InChIKey: BFSBRCXTSOQXCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.41, ALogP 3.8, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCCCCOC(=O)c1c(N)n(CCOC)c2nc3ccccc3nc12
InChIKey: AUNBXDNKTWEARI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.43, ALogP 3.16, HBA 7, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C/N=C1\N[C@H](c2ccccc2)N(c2ccccc2)S1
InChIKey: NLGYLTIIYUZXHL-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.37, ALogP 3.43, HBA 3, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: VIDIOONBJFBFEW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 5.99, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): Cc1cccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c1
InChIKey: IWFLBVWPEBTQRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): CCCc1cc2c(n1Cc1ccco1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: WFXBEVMUNKOKLH-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.57, ALogP 4.99, HBA 5, HBD 0, PSA 64.68, QED 0.49
Compound (SMILES): C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-LUTQBAROSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 < 210 nM (pChEMBL 6.677999973297119)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIKey: HARGZZNYNSYSGJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: YNTITAOCSQPPEA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1
InChIKey: KRHLNBMPDUWYEO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1
InChIKey: LLHVRXFKIUMHND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.55, ALogP 4.34, HBA 7, HBD 0, PSA 86.51, QED 0.59
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1
InChIKey: BFSBRCXTSOQXCA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.41, ALogP 3.8, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C/N=C1\N[C@H](c2ccccc2)N(c2ccccc2)S1
InChIKey: NLGYLTIIYUZXHL-AWEZNQCLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.37, ALogP 3.43, HBA 3, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: VIDIOONBJFBFEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.41, ALogP 5.99, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): Cc1cccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c1
InChIKey: IWFLBVWPEBTQRU-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): CCCc1cc2c(n1Cc1ccco1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: WFXBEVMUNKOKLH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.57, ALogP 4.99, HBA 5, HBD 0, PSA 64.68, QED 0.49
Compound (SMILES): C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-LUTQBAROSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIKey: HARGZZNYNSYSGJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: YNTITAOCSQPPEA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1
InChIKey: KRHLNBMPDUWYEO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1
InChIKey: LLHVRXFKIUMHND-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 4.34, HBA 7, HBD 0, PSA 86.51, QED 0.59
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1
InChIKey: BFSBRCXTSOQXCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.41, ALogP 3.8, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C/N=C1\N[C@H](c2ccccc2)N(c2ccccc2)S1
InChIKey: NLGYLTIIYUZXHL-AWEZNQCLSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.37, ALogP 3.43, HBA 3, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): Cc1cccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c1
InChIKey: IWFLBVWPEBTQRU-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): CCCc1cc2c(n1Cc1ccco1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: WFXBEVMUNKOKLH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.57, ALogP 4.99, HBA 5, HBD 0, PSA 64.68, QED 0.49
Compound (SMILES): C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-LUTQBAROSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIKey: HARGZZNYNSYSGJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: YNTITAOCSQPPEA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-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 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1
InChIKey: KRHLNBMPDUWYEO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C/N=C1\N[C@H](c2ccccc2)N(c2ccccc2)S1
InChIKey: NLGYLTIIYUZXHL-AWEZNQCLSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 269.37, ALogP 3.43, HBA 3, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): Cc1cccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c1
InChIKey: IWFLBVWPEBTQRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-LUTQBAROSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIKey: HARGZZNYNSYSGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: YNTITAOCSQPPEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1
InChIKey: KRHLNBMPDUWYEO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C/N=C1\N[C@H](c2ccccc2)N(c2ccccc2)S1
InChIKey: NLGYLTIIYUZXHL-AWEZNQCLSA-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 269.37, ALogP 3.43, HBA 3, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): Cc1cccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c1
InChIKey: IWFLBVWPEBTQRU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: YNTITAOCSQPPEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1
InChIKey: KRHLNBMPDUWYEO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-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 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  17504 nM (pChEMBL 4.756999969482422)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC(=O)Oc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: SKCXBEBNJYIATC-SQFISAMPSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  6477.58 nM (pChEMBL 5.189000129699707)
Descriptors: MW 400.48, ALogP 3.01, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: BJRYZTDRHVYPTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.43, ALogP 3.41, HBA 6, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): CC/C(Nc1ccc(OC)cc1OC)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: JURSWXLAPRCPEO-OBGWFSINSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.46, ALogP 3.19, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WZNKOZJKEWWTHY-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 3.87, HBA 9, HBD 4, PSA 176.49, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-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 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(O)C1CSC(c2coc3ccccc3c2=O)N1
InChIKey: TXSYNBKANDRRRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.3, ALogP 1.58, HBA 5, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): Cc1cccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)c1
InChIKey: YPZLFANRVHMMLJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 376.51, ALogP 5.18, HBA 4, HBD 1, PSA 37.79, QED 0.46
Compound (SMILES): O=C(CCl)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: KDRMKEHJVHITKA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9349 nM (pChEMBL 5.03000020980835)
Descriptors: MW 287.77, ALogP 1.45, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: GLOZWQPXJZJOHF-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C
InChIKey: VTSXHNQXTSTMOG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.3, ALogP 2.85, HBA 7, HBD 1, PSA 90.14, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: WSDSYENNNXQWGH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.43, ALogP 3.48, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nc(C)nc4c3oc3ccccc34)cc2)CC1.Cl
InChIKey: KQEWWCQMRGIPKN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 4.1, HBA 6, HBD 1, PSA 74.5, QED 0.56