lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)c1
InChIKey: LARFSQLRRJKLFU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.41, ALogP 5.03, HBA 6, HBD 0, PSA 86.22, QED 0.32
Compound (SMILES): CCCc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N
InChIKey: OCDMGUHTSHEJDJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.35, ALogP 3.5, HBA 5, HBD 0, PSA 58.91, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4nc(C)cs4)nc3)nc2c1
InChIKey: VCCOMOCJKDPJCU-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 395.51, ALogP 4.43, HBA 6, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CCOC(=O)c1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)CCCC3
InChIKey: KGOIAUHUEDOSHZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 418.52, ALogP 3.03, HBA 8, HBD 0, PSA 84.86, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccnc1
InChIKey: ANCFVCZODLOHLM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 5.27, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): COc1ccc2nc3c(O)n(Cc4ccco4)cnc-3c2c1
InChIKey: IWPLUNMKXIYMTJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.3, ALogP 2.89, HBA 6, HBD 1, PSA 73.31, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1
InChIKey: HGRHXNRVXGLWLA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CCN(C(=O)CSc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)c1cccc(C)c1
InChIKey: BJRBZLITKPMPRC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.5, ALogP 4.66, HBA 7, HBD 0, PSA 102.64, QED 0.16
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCC(C)CC2)c1[N+](=O)[O-]
InChIKey: OUCUQQUSZXTVHB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.37, ALogP 1.98, HBA 5, HBD 1, PSA 92.13, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(C)CC1
InChIKey: VQDGHIKGALPXPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 2.29, HBA 9, HBD 1, PSA 96.62, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: ATKVNSUOTPRKKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.27, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: DEXPSLKLBGYAIY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.51, ALogP 2.4, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cn1c(S)nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1
InChIKey: FKNFGKCLAVRRTN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.43, ALogP 5.07, HBA 6, HBD 1, PSA 43.6, QED 0.48
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1
InChIKey: MEKYOMCUUHXILY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.6, ALogP 3.42, HBA 7, HBD 2, PSA 155.79, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): CC(C)(C)NCCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: JDQCEJQATMFKLF-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 297.87, ALogP 4.79, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccc(OC)cc3)ccc21
InChIKey: SZARPCVOYDXJTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.47, ALogP 5.23, HBA 4, HBD 1, PSA 52.49, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIKey: INJJAXLTRFIHLC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 423.9, ALogP 4.46, HBA 4, HBD 1, PSA 65.79, QED 0.67
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(F)cc1
InChIKey: BPADHENKYUIXMA-BOPFTXTBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.41, ALogP 4.51, HBA 4, HBD 0, PSA 45.49, QED 0.59
Compound (SMILES): O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: NUOAYSAMXPLAEK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.43, ALogP 4.86, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: KQSXOMOXZXIWTM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.38, ALogP 5.05, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: CHWNQKIZEDLWAC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.5, ALogP 3.44, HBA 5, HBD 0, PSA 52.39, QED 0.82
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2Nc2ccccc2)n1
InChIKey: UDUZSGBDEHXQHL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.35, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: SJAODNWOLMTPGC-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.48, ALogP 3.3, HBA 7, HBD 3, PSA 120.08, QED 0.35
Compound (SMILES): CCCCNC1=NN=C(c2ccc(C)c(C)c2)CS1
InChIKey: RSCOMAGDKYXTQS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.42, ALogP 3.5, HBA 4, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccco2)c1C(=O)NCc1ccco1
InChIKey: JIABFYTVMURUGS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.51, ALogP 5.02, HBA 7, HBD 1, PSA 109.13, QED 0.29
Compound (SMILES): COc1ccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)cc1
InChIKey: YOCIRYFPOPFRJV-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.4, ALogP 3.23, HBA 7, HBD 0, PSA 62.58, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIKey: HMZZFOVSCIUKIC-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 375.45, ALogP 5.42, HBA 5, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): CCn1c(SCC(=O)N2CCOCC2)nc2oc3c(Cl)cc(Cl)cc3c(=O)c2c1=O
InChIKey: GQYOOSLNAUYOPO-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.33, ALogP 2.78, HBA 8, HBD 0, PSA 94.64, QED 0.33
Compound (SMILES): CC(C)n1c(=O)c2c(=O)cc(O)oc2c2ccccc21
InChIKey: PYVZWZCDFVVDRH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.27, ALogP 2.39, HBA 5, HBD 1, PSA 72.44, QED 0.69
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccco3)cc2oc1=O
InChIKey: LAVPDZBAUFLVSF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.3, ALogP 2.63, HBA 7, HBD 0, PSA 95.95, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C1
InChIKey: WVVQIEPYXWBSTJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.29, ALogP 3.34, HBA 6, HBD 1, PSA 101.67, QED 0.66
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1
InChIKey: CWYRYHMFZVQTEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.33, ALogP 0.71, HBA 11, HBD 1, PSA 134.84, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(C)=O)c(C)oc2=O)cc1
InChIKey: NQSOSFGLMOMGKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.3, ALogP 2.41, HBA 5, HBD 1, PSA 85.61, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2)cc1S
InChIKey: GNQSEGMBNNFGLU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.37, ALogP 3.12, HBA 3, HBD 1, PSA 34.14, QED 0.85
Compound (SMILES): N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12
InChIKey: XACFMCPSHAGRDW-OVDNTTTISA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 18649 nM (pChEMBL 4.729000091552734)
Descriptors: MW 401.41, ALogP 2.86, HBA 7, HBD 1, PSA 111.98, QED 0.66
Compound (SMILES): c1ccc(-c2cc(N3CCCCCC3)n[nH]2)cc1
InChIKey: SUFJAXJRRCSGPV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.34, ALogP 3.46, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): COC(=O)/C(=C/c1cn(C)c2ccccc12)[N+](=O)[O-]
InChIKey: HYSXXPWLASGKEM-GHXNOFRVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.25, ALogP 1.97, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCCCC2)cc1
InChIKey: XZYGHTWJILHRLO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.49, ALogP 3.73, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): c1nc(N2CCC3(CC2)OCCO3)c2c3c(sc2n1)CCCC3
InChIKey: LTEAANSCFAWCTB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.44, ALogP 2.91, HBA 6, HBD 0, PSA 47.48, QED 0.8
Compound (SMILES): Fc1ccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1
InChIKey: PWZCWSCZEXZRHG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.33, ALogP 4.85, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C
InChIKey: ZRGSCGXHLIYIJC-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 434.95, ALogP 4.9, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3
InChIKey: PELFLHJNFVUUPI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.36, ALogP 2.33, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): Br.COc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: CNUAYIOESJBQRF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: KMHGQQFBNVJDGD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.88, ALogP 4.06, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIKey: FHFFZQVWNMAMDH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIKey: GLWNPMWWZHZFAH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.32, ALogP 4.16, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: HABZPJHNDIWXJQ-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 467.57, ALogP 2.81, HBA 6, HBD 2, PSA 107.82, QED 0.32
Compound (SMILES): OC(CN1c2ccccc2Sc2ccccc21)Cn1nnc2ccccc21
InChIKey: QRYLEGDMIGVEDT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.47, ALogP 4.1, HBA 6, HBD 1, PSA 54.18, QED 0.58
Compound (SMILES): CC(C)c1ccc(NC2=NN=C(c3cccs3)CS2)cc1
InChIKey: QNBUGFDWUIOARC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.47, ALogP 4.79, HBA 5, HBD 1, PSA 36.75, QED 0.88
Compound (SMILES): CC(NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: SIKAQJWIVMKATA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.49, ALogP 3.65, HBA 6, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: VYJUHRAQPIBWNV-GFCCVEGCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 2.54, HBA 5, HBD 2, PSA 59.95, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)cc1
InChIKey: CMXHWOZKOIRVKI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.9, ALogP 3.86, HBA 4, HBD 1, PSA 61.98, QED 0.28
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: OOZMZKSKADJYMS-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 607.63, ALogP 5.41, HBA 6, HBD 3, PSA 106.77, QED 0.17
Compound (SMILES): Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccccc3)ccc2s1
InChIKey: XWQDJBFHWSEIFV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.41, HBA 5, HBD 1, PSA 76.13, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccco1
InChIKey: HBXJOSUNFKXJOK-HWKANZROSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.23, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): C=C(C)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: DJKFKHCKHGOROV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.4, ALogP 4.34, HBA 4, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)c1
InChIKey: SMSGQEKNPSAXOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.8, ALogP 4.94, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): CC(C)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: QJUDJMQXBQEPNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.4, ALogP 3.6, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1cccc(O)c1
InChIKey: UZAAGXXNSDUWGE-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5239 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.42, ALogP 4.34, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): Cc1sc2nc(CN(Cc3cccs3)C(=O)C3CC3)nc(O)c2c1C
InChIKey: ZIBNXJLGMQFTDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.5, ALogP 4.01, HBA 6, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1O
InChIKey: SLPOXKWJWGJWPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.36, ALogP 4.1, HBA 5, HBD 3, PSA 62.75, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccncc1)CC(=O)N2
InChIKey: PTOMLSRRCVYJTE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 2.57, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(-c3cccs3)c1C#N)CCC2
InChIKey: WXWODNQEABQKBM-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 358.49, ALogP 4.21, HBA 6, HBD 0, PSA 62.98, QED 0.59
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccco3)ccc12
InChIKey: HVNZSHBWGBEEKF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.39, ALogP 4.39, HBA 5, HBD 2, PSA 81.15, QED 0.58
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OCC(=O)c2ccco2)c1
InChIKey: DAANMWMNMVYTCZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 304.37, ALogP 3.41, HBA 5, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N
InChIKey: LUIAZGKXCGSIJK-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 264.28, ALogP 1.94, HBA 5, HBD 2, PSA 86.57, QED 0.82
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: JYRFZGABBBVGNN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.79, ALogP 4.8, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2Cl)o1
InChIKey: JVDHZFKQTDZURL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.85, ALogP 5.01, HBA 4, HBD 1, PSA 59.31, QED 0.82
Compound (SMILES): COC1(OC)N=C(N)C2(C#N)C(c3ccc4c(c3)OCO4)C12C#N
InChIKey: PNKPXOCANVHXSM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.31, ALogP 0.85, HBA 8, HBD 1, PSA 122.88, QED 0.82
Compound (SMILES): Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)OC2CC(C)CCC2C(C)C)c1.[Cl-]
InChIKey: NYYQKESQKWKCFV-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): Cc1cccnc1N=C(S)NCCc1ccccc1
InChIKey: NUSSXXRVDPANTG-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 271.39, ALogP 3.14, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CN(C)c1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)C2)cc1
InChIKey: OHWVTHZEJBUEKL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.34, ALogP 1.08, HBA 6, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O
InChIKey: UWPWIJWFEGZWME-XYOKQWHBSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 291.31, ALogP 3.34, HBA 4, HBD 2, PSA 81.93, QED 0.72
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIKey: DFDNENYNQFSLEZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.17, ALogP 2.86, HBA 5, HBD 2, PSA 80.64, QED 0.49
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)cc1C
InChIKey: RDOBUPTXAWNWLU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 531.04, ALogP 6.55, HBA 4, HBD 3, PSA 103.95, QED 0.23
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cn12
InChIKey: WDYZAOGZOXAMCD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): O=C1c2sc3nc4n(c(=O)c3c2CCC1Br)CCCCC4
InChIKey: IVCYKDGSQAGJHW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.27, ALogP 3.08, HBA 5, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(Nc1ccc(OCCN(C)C)cc1)c1ccccc1CS2.O=C(O)/C=C\C(=O)O
InChIKey: ZPKIKICUGLYVFL-BTJKTKAUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.58, ALogP 5.74, HBA 4, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)C(C)C1
InChIKey: AZRKVCGPJXKVTI-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.54, ALogP 3.42, HBA 6, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1
InChIKey: ZKGGZUXUYOGYSQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.43, ALogP 3.36, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): Cc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: KISJSRCNQYPEQC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.4, ALogP 4.57, HBA 2, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: GJSOCNYKVHSXCX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UYEWDPJAFUDTGQ-UDWIEESQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 448.86, ALogP 4.71, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HJSDEXYLVAFJRN-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 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O
InChIKey: SIGMGVJSEXFFQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.44, ALogP 5.27, HBA 4, HBD 1, PSA 51.58, QED 0.5
Compound (SMILES): COc1nc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: IERIJSVFXWYDFL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 275.36, ALogP 1.84, HBA 6, HBD 2, PSA 85.95, QED 0.88
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1
InChIKey: CJTMOSYUBXKCGE-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 375.45, ALogP 4.56, HBA 6, HBD 0, PSA 60.92, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: WNCALWIAHXATTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.56, ALogP 4.52, HBA 6, HBD 1, PSA 64.32, QED 0.45
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1
InChIKey: WYUIDNMKJPOLKB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.43, ALogP 2.14, HBA 5, HBD 0, PSA 59.5, QED 0.87