lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: OUPWHUGJYLSWHE-JTQLQIEISA-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 535.2, ALogP 3.17, HBA 7, HBD 1, PSA 106.84, QED 0.49
Compound (SMILES): CCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(S)=Nc3ccccc3OC)C2=O)cc1
InChIKey: BLIMOACSQMGGMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.67, ALogP 4.67, HBA 7, HBD 1, PSA 89.26, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)cc1
InChIKey: QPTDRCNUAVQBAL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.54, ALogP 5.54, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: ZMNGDSBJYJHDJT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.35, ALogP 1.27, HBA 9, HBD 1, PSA 126.28, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: UPLTWLCMPVEQHN-XCVCLJGOSA-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  15350 nM (pChEMBL 4.814000129699707)
Descriptors: MW 360.82, ALogP 3.56, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCC(=O)NC(=S)Nc1ccccc1F
InChIKey: KZGGJWVXUJYZBA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 2.05, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: XLKOUNADQYVPDZ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 31810 nM (pChEMBL 4.5)
Descriptors: MW 288.37, ALogP 2.91, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn(C)c(=O)c2cc1OC
InChIKey: MYAKMWMGYCRUSL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.51, ALogP 2.24, HBA 8, HBD 0, PSA 82.47, QED 0.57
Compound (SMILES): Cc1sc2nc(C(C)C)nc(SCC(=O)NCc3ccco3)c2c1C
InChIKey: WAHPJBAGIMUMAI-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 375.52, ALogP 4.43, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3cccc(C)c3C)CC1)CCO2
InChIKey: PGVDXMNLUNKGPP-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 421.54, ALogP 3.47, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIKey: RBQQELVDZIRFGC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 32883.49 nM (pChEMBL 4.480000019073486)
Descriptors: MW 402.48, ALogP 3.75, HBA 5, HBD 1, PSA 86.09, QED 0.67
Compound (SMILES): C=CC(COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIKey: JCRUFIHIIRWYGT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.43, ALogP 5.41, HBA 3, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1C
InChIKey: VETPWJIYZLGEPA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.3, ALogP 3.8, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: HBDDACULCCXCBS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.74, ALogP 3.69, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3c(C)c(C)ccc13)CC2
InChIKey: XGIAIGYIOVHHAZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 3.99, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): CCCNC(=O)c1cc(-c2ccco2)on1
InChIKey: PQPQPLLRIIZLAW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.23, ALogP 2.07, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): C[N+](C)(C)/N=C\c1ccc(O)c(O)c1.[I-]
InChIKey: RCBFYNUXDDIGSO-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 195.24, ALogP 1.14, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(C)C)n(-c4ccc(C)c(Cl)c4)c(=O)c23)C1
InChIKey: NTXAZPBQTVBHCW-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.04, ALogP 5.06, HBA 6, HBD 0, PSA 55.2, QED 0.4
Compound (SMILES): O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: AYDYLYXVAHBVDG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 478.6, ALogP 4.79, HBA 8, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1
InChIKey: QJPBLURWZPWQHT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.47, ALogP 3.45, HBA 7, HBD 0, PSA 92.01, QED 0.47
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: YEJRAHWZXXKOQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.95, ALogP 3.68, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC[n+]1c(C)n(CC(O)COCC2CC=CCC2)c2ccccc21.[I-]
InChIKey: SHYZMMGXMPHLJF-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 329.46, ALogP 2.99, HBA 3, HBD 1, PSA 38.27, QED 0.63
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CCl)c2ccccc21
InChIKey: RMBZFWLMYVPNGI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.71, ALogP 2.55, HBA 3, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): Cc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1C.Cl
InChIKey: KAMMUORHNORUTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 341.45, ALogP 2.26, HBA 5, HBD 1, PSA 48.83, QED 0.87
Compound (SMILES): CCc1cc2c(N3CCN(c4nnc(CC)s4)CC3)ncnc2s1.Cl
InChIKey: KJPLMEITPGLUBH-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 360.51, ALogP 2.99, HBA 8, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O
InChIKey: MIRDJUCPIRTWLN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.26, ALogP 1.19, HBA 5, HBD 1, PSA 112.06, QED 0.82
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2cc(OC)ccc2OC)C1
InChIKey: AMJVZGUDTBQFLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.63, ALogP 5.21, HBA 8, HBD 2, PSA 89.13, QED 0.44
Compound (SMILES): CCOC(=O)COc1ccc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc1OC
InChIKey: UXGLAJSVAMMZER-MHWRWJLKSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.43, ALogP 3.89, HBA 6, HBD 1, PSA 97.23, QED 0.48
Compound (SMILES): COCCN=C(S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIKey: UWDWAWWNOYAIGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.62, ALogP 3.18, HBA 3, HBD 3, PSA 65.96, QED 0.28
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: GAVXWEDWPSEUAS-XFXZXTDPSA-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  46900 nM (pChEMBL 4.328999996185303)
Descriptors: MW 361.47, ALogP 3.78, HBA 5, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: OQFHVBNRCROMLG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.5, ALogP 3.06, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccccc3)s2)no1
InChIKey: ZLFKIGGTYQANHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.44, ALogP 2.04, HBA 7, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): COc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1
InChIKey: CZUGYJJSQZAZIB-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 317.3, ALogP 3.26, HBA 5, HBD 2, PSA 102.73, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1c(C)cc2ccccc21
InChIKey: LPCZGNMLRKLOFA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 393.87, ALogP 5, HBA 4, HBD 1, PSA 60.06, QED 0.52
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCCC3C)c2c(C)c1Cl
InChIKey: WBCDOZMPCKMONV-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 319.83, ALogP 4.44, HBA 3, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(-c3nnc(S)n3C)c3ccccc3n2)cc1
InChIKey: BGZSWNSEDYLNKW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.43, ALogP 4.29, HBA 5, HBD 1, PSA 43.6, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIKey: QYCVDBLOBXNXBL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.42, ALogP 4.61, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): CCn1cc(SCC(N)=O)c2ccccc21
InChIKey: QQKFBEYPOFJABE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.32, ALogP 2.24, HBA 3, HBD 1, PSA 48.02, QED 0.82
Compound (SMILES): Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1
InChIKey: LKALLEFLBKHPTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 460.66, ALogP 7.51, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): Nc1nc(CCl)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: MYVHEXLYWFMBCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.78, ALogP 3.66, HBA 5, HBD 1, PSA 67.93, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)C(C)Sc1cc(-c2ccccc2)nc(C)n1
InChIKey: OWYYDFYVLHIQHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.51, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC2)c1
InChIKey: NTRWFDHDGGZCLV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.55, ALogP 3.75, HBA 5, HBD 1, PSA 78.53, QED 0.5
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CC(C)O3
InChIKey: MZPYLXKRBJRNSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.28, ALogP 2.88, HBA 3, HBD 0, PSA 31.35, QED 0.75
Compound (SMILES): COc1ccc(CCn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: PRKMMHFTUQIEOW-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 330.35, ALogP -0.04, HBA 8, HBD 3, PSA 119.96, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)s1
InChIKey: PGUJKRIMHZPYIZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.59, ALogP 4.3, HBA 9, HBD 1, PSA 94.82, QED 0.37
Compound (SMILES): CCOc1ccc(CN2CCCN(C)CC2)cc1
InChIKey: HOMDGRMJMLFPMB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 248.37, ALogP 2.22, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)c1
InChIKey: HGFXJDIVDRWMKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.5, ALogP 4.94, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1F)CC(=O)N2
InChIKey: LRUBLHAUBIRNHW-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 245.26, ALogP 2.33, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ncc(Br)cc1Br
InChIKey: KHFZHDTUQNYQFQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 482.18, ALogP 3, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O
InChIKey: NFENNPKUXFGPST-KVQHTPRPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.46, ALogP 1.04, HBA 5, HBD 4, PSA 97.99, QED 0.49
Compound (SMILES): CC(c1ccccc1F)n1cc(C(=O)NCCc2ccco2)nn1
InChIKey: DHOVKAOZPJGRFG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.35, ALogP 2.59, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccco1
InChIKey: HHNXPEZDRVFKCT-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 339.38, ALogP 3.31, HBA 7, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): O=C(NCCO)c1ccc2[nH]c3ccccc3c2c1
InChIKey: ZHXNZTQIHHWLGB-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 254.29, ALogP 2.04, HBA 2, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c1
InChIKey: PDXJFYKOTQYVHZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.41, ALogP 3.46, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)cc1
InChIKey: FAHNEMONHPQGAE-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 380.49, ALogP 5.62, HBA 5, HBD 0, PSA 46.34, QED 0.45
Compound (SMILES): CN1CCC(=NOc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VXZVTCWJAAIQDA-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 249.27, ALogP 2.06, HBA 5, HBD 0, PSA 67.97, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: UDLFNRJYXKFBGE-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.38, ALogP 4.05, HBA 4, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
InChIKey: SFFOHAQCMQMWJH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.32, ALogP 5.88, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(Br)ccc2O)n1
InChIKey: UAIUBZPSICDHER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 574.38, ALogP 4.83, HBA 7, HBD 2, PSA 118.48, QED 0.29
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1cccs1
InChIKey: ATSHBJSURJRITP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.43, ALogP 4.21, HBA 5, HBD 0, PSA 56.26, QED 0.52
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCc1ccc(Cl)cc1
InChIKey: VSGWVFGLLDGGFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.71, ALogP 2.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: WADFKSXLMXBTEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.4, ALogP 2.59, HBA 5, HBD 0, PSA 62.47, QED 0.85
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Oc3cc(OC)ccc32)cc1
InChIKey: YXJPSGXLAJUYFS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 5.36, HBA 3, HBD 0, PSA 27.69, QED 0.64
Compound (SMILES): COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: CFIDGDDGUOKDPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.38, ALogP 5.16, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): COc1ccc2c(c1)nc(O)c1sc3ccccc3c12
InChIKey: GPCQYADOLCARPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.34, ALogP 4.32, HBA 4, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(CC)cc2)sc(C)c1C
InChIKey: UWKZXRLCTBZTKT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.62, ALogP 4.95, HBA 6, HBD 3, PSA 79.79, QED 0.42
Compound (SMILES): CCCc1c(NC(=O)Nc2ccc(F)cc2)cnn1-c1ccc(Cl)cc1
InChIKey: MUDXLSHABDQWGE-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 372.83, ALogP 5.26, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): Fc1cccc(CN2CCN(Cc3nc(CCc4ccccc4)no3)CC2)c1
InChIKey: SEFHMAJSUJMCQK-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 380.47, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.63
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIKey: IDMDIGOMBOGNAB-MHWRWJLKSA-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 357.46, ALogP 3.8, HBA 5, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)cc1
InChIKey: LZBRVPQAZGBJMU-FMIVXFBMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.85, ALogP 5.67, HBA 3, HBD 0, PSA 29.96, QED 0.45
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey: JLVSPVFPBBFMBE-HXSWCURESA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 4.14, HBA 6, HBD 2, PSA 104.84, QED 0.11
Compound (SMILES): COc1ccccc1CNCC(=O)Nc1ccc(N(C)C)cc1.O=C(O)C(=O)O
InChIKey: AKJDLDIBWURNKX-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  32060 nM (pChEMBL 4.49399995803833)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CCCC(=O)Nc1cccn(Cc2ccccc2Br)c1=O
InChIKey: BPFUGBZZHVRKKK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 349.23, ALogP 3.4, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): COC(=O)CCC(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O
InChIKey: NKNMHYWYHRTWCN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.43, ALogP 1.23, HBA 6, HBD 3, PSA 110.52, QED 0.55
Compound (SMILES): COc1cc(Br)c(Br)c(Br)c1N
InChIKey: QKQPYKJLBNOQHH-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 359.84, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.61
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: NQWTWJDBOYIQMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.89, ALogP 1.77, HBA 8, HBD 2, PSA 147.95, QED 0.32
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: JVIBPZDFURLCRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 2.37, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: ZYDWRNHCAYNNMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.28, ALogP 2.75, HBA 7, HBD 0, PSA 112.06, QED 0.48
Compound (SMILES): CCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1
InChIKey: LPELHYVBQWGAFT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.38, ALogP 2.22, HBA 6, HBD 2, PSA 114.44, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cc(C)on2)cc1
InChIKey: XSFUSTXAJXCYFV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 289.29, ALogP 2.8, HBA 5, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: IXWKSRBTLXWXDA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 554.64, ALogP 5.27, HBA 8, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): CCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WYOZRRPAKLQHIC-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 365.39, ALogP -1.17, HBA 10, HBD 0, PSA 100.59, QED 0.62
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O
InChIKey: MWYXGEINRWLDSG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.35, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): O=S1(=O)C=CC(Nc2ccccc2)C1
InChIKey: LBFHMWULQVSCQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.27, ALogP 1.41, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21
InChIKey: VIVZHEBBWHGQKT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.91, ALogP 5.26, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-CQSZACIVSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIKey: UUKRSZSKURUMHQ-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 418.52, ALogP 3.24, HBA 6, HBD 1, PSA 95.79, QED 0.55
Compound (SMILES): CCCCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: MYVYIRGJUFAFHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.24, ALogP 2.41, HBA 6, HBD 2, PSA 135.61, QED 0.45
Compound (SMILES): OC(COCC1CC=CCC1)Cn1cnc2ccccc21
InChIKey: UEBKCGDQDVQRRE-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 286.38, ALogP 2.77, HBA 4, HBD 1, PSA 47.28, QED 0.83
Compound (SMILES): Clc1cc2c(c(CSC3=NCN(CC4CC4)CN3)c1)OCOC2
InChIKey: CDUUDAMMBVLYJS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.88, ALogP 3.03, HBA 6, HBD 1, PSA 46.09, QED 0.9
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)cc1
InChIKey: GLPYPNHIDCVDOQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1760 nM (pChEMBL 5.754000186920166)
Descriptors: MW 543.67, ALogP 4.31, HBA 6, HBD 2, PSA 121.88, QED 0.44
Compound (SMILES): CCCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1
InChIKey: IRTKSIXWRRPCEF-JLHYYAGUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.7