lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
InChIKey: TXFQLAJABNFWFU-WGAGLLEQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 3.12, HBA 7, HBD 1, PSA 99.09, QED 0.63
Compound (SMILES): CC(C)c1ccc(-c2nn[nH]n2)cc1
InChIKey: SZGJVSUTMOTAIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 188.23, ALogP 1.99, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: UIENYKHISAKOLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 431.95, ALogP 4.23, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1
InChIKey: RMAUMJRCXBHFNV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.53, ALogP 4.29, HBA 5, HBD 0, PSA 68.28, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1
InChIKey: FIRQLXFISVKPQI-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.31, ALogP 1.82, HBA 6, HBD 3, PSA 117.39, QED 0.34
Compound (SMILES): CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(C)cc2)[n+]2ccccc12
InChIKey: PRTLNIMBZDDOAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.51, ALogP 4.08, HBA 4, HBD 1, PSA 47.36, QED 0.4
Compound (SMILES): O=C(O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21
InChIKey: OWPVNMRKELWEJD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.4, ALogP 2.89, HBA 3, HBD 1, PSA 45.47, QED 0.89
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: LQIDWKRCQCBLCB-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIKey: OHELOTZZZHQCEL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.41, ALogP 3.28, HBA 6, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: DOEVIDRSAFGRKU-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 420.49, ALogP 3.96, HBA 6, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NN=C2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: FLXSMIQOKWFYOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.46, ALogP 2.31, HBA 7, HBD 2, PSA 130.93, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIKey: GHJFTIDFLQFAPL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.44, ALogP 1.82, HBA 9, HBD 1, PSA 92.31, QED 0.53
Compound (SMILES): Cc1cccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c1
InChIKey: PJBVAQWHAMQBKL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.53, HBA 7, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12
InChIKey: CBSRXMMJHDMLKI-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 284.14, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): Nc1nc2ccccc2nc1N
InChIKey: LUDZVVVPVCUUBP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 160.18, ALogP 0.79, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): CC(C)OCCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: MXEOYQBDRZJHGG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 321.42, ALogP 4.52, HBA 4, HBD 1, PSA 47.04, QED 0.65
Compound (SMILES): Cc1cc(C)n2nc(CNS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)nc2n1
InChIKey: QYVSPOAHKPDXET-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 407.32, ALogP 1.92, HBA 6, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)nc(C(Cl)(Cl)Cl)nc1N
InChIKey: DNGRSWUIYUWLEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.56, ALogP 2.37, HBA 5, HBD 1, PSA 78.1, QED 0.67
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: FFIWPKDKGYYXEH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.39, ALogP 4.01, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1
InChIKey: XMOPYJNOJNSWCJ-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 357.41, ALogP 2.55, HBA 5, HBD 1, PSA 87.66, QED 0.89
Compound (SMILES): Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1
InChIKey: UQDCURYGCLBBAC-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.28, ALogP 4.54, HBA 6, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: YQGHHWGICCEGMZ-HKWRFOASSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  32280 nM (pChEMBL 4.491000175476074)
Descriptors: MW 405.43, ALogP 3.8, HBA 6, HBD 0, PSA 82.03, QED 0.37
Compound (SMILES): CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C
InChIKey: HQTACUOLGXUCFB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.76, ALogP 2.06, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1
InChIKey: DRVVYMLOJAFRTK-CQSZACIVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.52, ALogP 1.85, HBA 9, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)C1[C@@H]1[C@@H](C)OC=C3[C@H](O)[C@H]4O[C@@H]4/C(=N\OCc4ccccc4)[C@@]321
InChIKey: QRFYGFOATRMXAG-GGJOKVFTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.51, ALogP 1.03, HBA 9, HBD 2, PSA 122.64, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1
InChIKey: KOIGDZXOHOYRFQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.59, ALogP 3.44, HBA 5, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1
InChIKey: BZWWMTHJGIKLOH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.31, ALogP 4, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SCC(C(=O)OC)NC2=O)sc2c1CCCC2
InChIKey: ZQVJVCHBKJBYEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.52, ALogP 1.52, HBA 8, HBD 2, PSA 110.8, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2c(C)noc2C)c1
InChIKey: KSINNJSNPXGHAP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 4.21, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1
InChIKey: YGJHPNPALYHQTP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.4, ALogP 4.34, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): CCc1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: XLATUMJPSZJWSY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 251.29, ALogP 3.36, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(N(C)C)c3ccccc3n2)cc1
InChIKey: DURIMZCMDTUAJO-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.4, ALogP 3.06, HBA 4, HBD 0, PSA 49.33, QED 0.74
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccccc3OC)coc12
InChIKey: QNCAPCBNURQAKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.42, ALogP 4.14, HBA 6, HBD 1, PSA 72.14, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1
InChIKey: PIDLWUVMRWSOLO-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 376.51, ALogP 3.2, HBA 6, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccnc2)no1
InChIKey: ZFKXPAHOUDWGBM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.25, ALogP 2.45, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2nc(-c3nonc3N)no2)c1
InChIKey: HOWLLWMFFGONRI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 2.71, HBA 8, HBD 1, PSA 113.09, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1
InChIKey: MXSBMTRMDLRBKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.55, ALogP 4.61, HBA 7, HBD 1, PSA 72.95, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIKey: FGVBGJFCAVCNHQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 308.47, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1cccc(-n2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)c1
InChIKey: KPZGTLUVMFUIMT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 4.61, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1
InChIKey: XHROHCATXCVVOE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.52, ALogP 4.82, HBA 5, HBD 1, PSA 72.43, QED 0.43
Compound (SMILES): CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)cc1
InChIKey: YNALLZIKYAXONY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 282.31, ALogP 1.59, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): CN(C)c1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: WGCKGYUFBBLHEK-FXSWLTOZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.96, ALogP 5.3, HBA 5, HBD 0, PSA 66.69, QED 0.29
Compound (SMILES): CCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: JNAMVNIZPNRCSC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 470.56, ALogP 5.38, HBA 9, HBD 0, PSA 91.75, QED 0.28
Compound (SMILES): Clc1ccc(CSc2nncn3c2cc2occc23)cc1
InChIKey: NGSZEVJVUMDGGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.79, ALogP 4.42, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): Brc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12
InChIKey: LOXSYBVUVSVMSP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.26, ALogP 4.21, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): COCCn1c(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc21
InChIKey: LPHZQKMYLPRSMD-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 425.34, ALogP 4.5, HBA 6, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): CCc1c(C#N)c(SCCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2
InChIKey: QWRCDVRBYSQHBD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.57, ALogP 5.1, HBA 5, HBD 1, PSA 82.85, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccs1)c1ccco1
InChIKey: DTPDDQVDXNRODJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.36, ALogP 2.91, HBA 7, HBD 1, PSA 96.53, QED 0.72
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=N)N2O1
InChIKey: ZOQMXKZAELZTFZ-FMVWKBIMSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  13296 nM (pChEMBL 4.875999927520752)
Descriptors: MW 353.77, ALogP 4.05, HBA 4, HBD 1, PSA 78.89, QED 0.83
Compound (SMILES): Fc1cccc2sc(Nc3nc4c(F)cccc4s3)nc12
InChIKey: XWIBJZAZVONZEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.36, ALogP 4.93, HBA 5, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
InChIKey: JAKIQZOWOUTGNC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 1, PSA 75.19, QED 0.94
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
InChIKey: SSOOSECFKIBWPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.59, ALogP 5.12, HBA 9, HBD 1, PSA 102.33, QED 0.27
Compound (SMILES): Cc1c(Cl)c(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12
InChIKey: WXJFBOCHVBPNTB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 534.96, ALogP 0.84, HBA 11, HBD 2, PSA 148.13, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1
InChIKey: DFDFJKHZEXROIV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.85, ALogP 4.64, HBA 4, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3cccs3)C2)o1
InChIKey: ISRQYFYSTSQAMW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.79, ALogP 3.57, HBA 4, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)cc(C)c1C#N
InChIKey: ZGGPHJFSKBYSSY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.42, ALogP 2.94, HBA 7, HBD 0, PSA 92.94, QED 0.43
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4ccco4)CC3)C2)cc1
InChIKey: PWZLQVDYVCVTCP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.46, ALogP 3.67, HBA 4, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5C#N)cc34)c2c1
InChIKey: UNUQJGDVJMRMAL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: LLSHJODGGFNVJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.49, ALogP 1.94, HBA 7, HBD 3, PSA 144.55, QED 0.5
Compound (SMILES): CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
InChIKey: DCNVMDHMCDHTGU-RRHLHDAOSA-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 362.4, ALogP 4.32, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): COc1cc(N=Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1N
InChIKey: SWMNSABUWYKPAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.41, ALogP 3.49, HBA 6, HBD 2, PSA 120.13, QED 0.55
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCc2ccccc21
InChIKey: HTRUZSTXHHAFMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 2.42, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: DILRWRGHNOFPNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.25, ALogP 2.63, HBA 4, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: UQPDOVJIZTWALY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.13, ALogP 1.82, HBA 4, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1
InChIKey: BDOYXDAAMLHNJB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 591.66, ALogP 3.03, HBA 9, HBD 3, PSA 168.41, QED 0.27
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIKey: BKWADWSUHRLCSF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.55, ALogP 5.26, HBA 8, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIKey: ACRIENBXIIVXCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.96, ALogP 2.5, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): CCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1.Cl
InChIKey: VCLQGBDYJSBCHS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.64, ALogP 4.69, HBA 6, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): C(=C/c1ccco1)\C1=NN(c2ccccc2)C(c2ccco2)C1
InChIKey: VLTZONYFQFOYOS-ZHACJKMWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.35, ALogP 4.89, HBA 4, HBD 0, PSA 41.88, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2c3c4c(cc12)OCCN4CCC3
InChIKey: BWKJTRCPBASRJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.29, ALogP 2.25, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: YLKFQKPLNMHTFX-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.45, ALogP 2.37, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O
InChIKey: OENCJIAWGLCCKK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP 2.35, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SFRAROVBRVKZJH-RGVLZGJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.9, ALogP 4.11, HBA 5, HBD 2, PSA 108.71, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HIMDHZZBZJUWNY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.35, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: JTKBDFHJBRBLSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.94, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: MSNZNRJVSMMQIV-VWLOTQADSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 6079 nM (pChEMBL 5.216000080108643)
Descriptors: MW 561.53, ALogP 6.87, HBA 5, HBD 1, PSA 53.93, QED 0.26
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl
InChIKey: PJXYXBRLPHYRIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.51, ALogP 3.55, HBA 7, HBD 0, PSA 64.66, QED 0.48
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1
InChIKey: IHHZMQLXJJQBOZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.37, ALogP 3.05, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C
InChIKey: OJKMJTAEFRNSBW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.5, ALogP 4.47, HBA 5, HBD 1, PSA 69.96, QED 0.72
Compound (SMILES): O=C(NN/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)c1cccnc1
InChIKey: QWHVJPICBMBRKA-LGMDPLHJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.84, ALogP 3.2, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(O)c2ccccc23)cc1
InChIKey: MBZZLGODMUWKOD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.39, ALogP 2.38, HBA 7, HBD 1, PSA 97.45, QED 0.61
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1
InChIKey: QCLNVHACYZAFMU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3120 nM (pChEMBL 5.50600004196167)
Descriptors: MW 489.42, ALogP 5.07, HBA 7, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: ODXJBYAPVGQMJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.52, ALogP 4.15, HBA 7, HBD 0, PSA 64.13, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: RBYIMXNASLXXRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.37, ALogP 4.2, HBA 5, HBD 2, PSA 105.33, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
InChIKey: SZMFDYQMVVPBDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.43, ALogP 2.56, HBA 8, HBD 2, PSA 88.08, QED 0.67
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(O)n1
InChIKey: ZHWIVCVWQIAKST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 3.17, HBA 7, HBD 2, PSA 92.54, QED 0.46
Compound (SMILES): Fc1ccc(-c2cnn3c(-c4cccs4)ccnc23)cc1
InChIKey: HCCADCGJTAFYPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 4.26, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC
InChIKey: PCIDUQSBVJULLO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 402.45, ALogP 5.05, HBA 5, HBD 2, PSA 76.6, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: SFOJMBQOQFMTTM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): CN(C)P(=NC(=S)c1cccn1C)(N(C)C)N(C)C
InChIKey: MUUSFMCMCWXMEM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.4, ALogP 2.33, HBA 2, HBD 0, PSA 27.01, QED 0.63
Compound (SMILES): CC1(c2ccncc2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: ZRZMLKAZUBVMMI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.38, ALogP 4.24, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc3ccccc3n12
InChIKey: NJDFKVDRCDBLAV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.28, ALogP 3.26, HBA 4, HBD 1, PSA 50.42, QED 0.57