lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2
InChIKey: SLKJKZLTMZZARV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.83, ALogP 3.54, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCN4CCCC4=O)c3n2)cc1
InChIKey: MTVPSHQZIGKWJR-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 443.45, ALogP 3.08, HBA 6, HBD 1, PSA 88.83, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: YRXIPEMLNCNTLE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.47, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIKey: QCLUTUKTOMHQHT-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 349.44, ALogP 2.76, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): O=c1cc(CN2CC(O)Cc3ccc4ccccc4c32)nc2sccn12
InChIKey: OJDHOYJFMJIZCR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 363.44, ALogP 2.83, HBA 6, HBD 1, PSA 57.84, QED 0.59
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: XDXYFGPYKCBEHB-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 507.67, ALogP 6.56, HBA 6, HBD 0, PSA 61.14, QED 0.2
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: REPOWFBDBMKKKM-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 459.51, ALogP 2.76, HBA 9, HBD 0, PSA 91.6, QED 0.43
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIKey: QMKRVVODMKCJGJ-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 502.77, ALogP 2.59, HBA 6, HBD 3, PSA 97.92, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: KXDRZYJTTYXIEO-DHZHZOJOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.34, ALogP 3.57, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIKey: HBAFHRFDZZTKEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.48, ALogP 5.1, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2cc(Br)ccc2O)no1
InChIKey: HQNIVZMXCMALRO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.19, ALogP 3.59, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: QOYLFEOOSMDYPI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2971.39 nM (pChEMBL 5.53000020980835)
Descriptors: MW 434.41, ALogP 1.51, HBA 10, HBD 1, PSA 139.42, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: FEVKOYDOEFRIDM-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 426.48, ALogP 3.55, HBA 6, HBD 2, PSA 105.47, QED 0.51
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XHTIJENJZVFZDD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.25, ALogP 2.01, HBA 5, HBD 1, PSA 73.59, QED 0.89
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)c(C)c3)c2C)CC1
InChIKey: PPAQZFHJOYDKQD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.61, ALogP 4.2, HBA 6, HBD 0, PSA 80.56, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Oc3cccc(OC)c3)C2=O)cc1
InChIKey: OUSZOSMRRUQPIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.77, ALogP 3.11, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cncc(Br)c1
InChIKey: CDLXJHORIARGIH-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 360.26, ALogP 4.09, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1cc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)ccc1O.Cl
InChIKey: ZUYOSZQSWWWONZ-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 405.5, ALogP 3.65, HBA 7, HBD 1, PSA 76.3, QED 0.7
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(F)c(F)c3)nc3cncnc32)cc1
InChIKey: RPUBGEFHMGCQRH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.33, ALogP 3.13, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1c(C)n(O)c2ccc3nonc3c12
InChIKey: UHXRVZCUXUXCIG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 203.2, ALogP 2.03, HBA 5, HBD 1, PSA 64.08, QED 0.57
Compound (SMILES): COc1ccc(-c2occ(C(=O)O)c2C(=O)O)cc1
InChIKey: QPGWVRKHYHUXOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 23509 nM (pChEMBL 4.630000114440918)
Descriptors: MW 262.22, ALogP 2.35, HBA 4, HBD 2, PSA 96.97, QED 0.88
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCCC2)nc1-c1ccccc1
InChIKey: GFUDANSRLIMMGG-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 321.38, ALogP 3.4, HBA 5, HBD 0, PSA 66.22, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: BMXXVMLIMSQFLL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.73, ALogP 3.84, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)cc1
InChIKey: MDWXQHZRMFDQHM-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 3.14, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CC(C)Nc1nc(C#N)nc(NC(C)C)n1
InChIKey: MTXMMWMRQLLESX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 220.28, ALogP 1.38, HBA 6, HBD 2, PSA 86.52, QED 0.8
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)c2cccs2)n1
InChIKey: MFGHKHTWNAHNEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.38, ALogP 1.27, HBA 7, HBD 2, PSA 84.73, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)Cn1nnc(-c2cccs2)n1
InChIKey: FKONJWMIXSJVPN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.34, ALogP 1.32, HBA 6, HBD 1, PSA 72.7, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1OC
InChIKey: JICLZWSWWGUJDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.42, ALogP 2.19, HBA 5, HBD 3, PSA 88.69, QED 0.7
Compound (SMILES): COc1ccc2oc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIKey: CBZFCRQSSDSXHZ-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 438.94, ALogP 6.2, HBA 5, HBD 1, PSA 64.36, QED 0.36
Compound (SMILES): COc1cccc2sc(Nc3nnc(-c4cccs4)o3)nc12
InChIKey: XHTBEVQYIUETPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.39, ALogP 4.16, HBA 8, HBD 1, PSA 73.07, QED 0.61
Compound (SMILES): Cc1ccn2c(Nc3ccccc3C)c(-c3ccccn3)nc2c1
InChIKey: WOPYYPZSSDEEGF-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 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: VHKPCHPNMOBRDR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.48, ALogP 5.48, HBA 3, HBD 0, PSA 25.24, QED 0.45
Compound (SMILES): CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccn4)ccc1c23
InChIKey: APPXCMLRVQQRNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.38, ALogP 2.63, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Br)N1CCCCCC1
InChIKey: ATJBOBIRZRRFER-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.24, ALogP 4.98, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc4c(c3)nc(C)n4C)c3ccccc23)cc1
InChIKey: VJZNUZOZNRBSPT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.47, ALogP 5.54, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1C
InChIKey: LKEXOVTZWKDQIA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.39, ALogP 2.91, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nnc(N)s2)cc1
InChIKey: IJWTVHRMEPWMSL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.28, ALogP 2.19, HBA 5, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): O=C(c1ccccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: FIFDVZFCMSONTO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 425.6, ALogP 4.94, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1
InChIKey: CJWRZEGXLDKDGH-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 503.78, ALogP 4.23, HBA 5, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: RWPCCOZRPIKBOH-ODTCIBSJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.6, ALogP 3.73, HBA 5, HBD 0, PSA 71.85, QED 0.45
Compound (SMILES): O=C(c1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIKey: KGXPAEXNOWUTLY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.25, ALogP 4.58, HBA 4, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): Cc1ccc(C)c2nc3sc(C(=O)O)cc3cc12
InChIKey: YYTLACIFLNWFLC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.31, ALogP 3.76, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1ccc(/C=N\c2c(O)ccc3ccccc23)cc1OC
InChIKey: WLADIRHKJOTLNV-NDENLUEZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.35, ALogP 4.31, HBA 4, HBD 1, PSA 51.05, QED 0.73
Compound (SMILES): c1cn2cc(CSC3CCCCC3)nc2s1
InChIKey: WAPZOKFBGWCMLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.41, ALogP 3.96, HBA 4, HBD 0, PSA 17.3, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2nnsc2c1
InChIKey: UENZGSOUYQOBAA-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 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O
InChIKey: PTCBNCZVMTZCIQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.52, ALogP 1.03, HBA 7, HBD 2, PSA 99.67, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCc4ccccc4C3)c(C)c2c1
InChIKey: JQYDUHQKQPWPQI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.54, ALogP 3.97, HBA 4, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(NCCO)C2=O)c(C)c1
InChIKey: IWUGKOQICVHWPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.74, ALogP 1.21, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): COc1ccccc1Nc1ncc(C(=O)Nc2ccc(OC)c(OC)c2)c2ccccc12
InChIKey: FHRJGIJECIYBFC-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 16453 nM (pChEMBL 4.78000020980835)
Descriptors: MW 429.48, ALogP 5.26, HBA 6, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): CCCc1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: MNESZJUUVUWRNW-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 278.41, ALogP 3.52, HBA 4, HBD 2, PSA 50.17, QED 0.51
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)c(C)s1
InChIKey: UWXVOWGCHYIWGZ-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 367.45, ALogP 4.5, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WBGBOQGUFPAFOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.85, ALogP 3.28, HBA 6, HBD 1, PSA 89.02, QED 0.75
Compound (SMILES): c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
InChIKey: UTGQNNCQYDRXCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 260.34, ALogP 5.17, HBA 2, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): O=C(Nc1ccon1)c1cc2c(s1)CCCC2
InChIKey: XHGFQTUXAPINDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.31, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: LAQIBEHWRBFZQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 4.14, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): c1ccc2c(c1)Cc1cc(CN3CCOCC3)ccc1-2
InChIKey: QSGHUOVIMLGUJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.09, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: KYWCOMZREAYUHJ-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 332.46, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3nccs3)c1=O)CCCC2
InChIKey: OKLCBGHSLULCCH-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 333.41, ALogP 2.55, HBA 6, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c(C)c1
InChIKey: UGLLLYKVEHVZBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.49, ALogP 3.27, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): COc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIKey: JTRSZTTZHHUDRX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.45, ALogP 3.19, HBA 6, HBD 1, PSA 95.32, QED 0.67
Compound (SMILES): O=C(O)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12
InChIKey: INTFXNLMNVSVFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.25, ALogP 3.24, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCc1cccc2c(-c3ccccc3)c3c(nc12)OCC3
InChIKey: QWZQPTUXDTYIRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.35, ALogP 4.4, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1
InChIKey: QCYZECYBINWFAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.54, ALogP 2.95, HBA 8, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)C)n2)n1
InChIKey: LAOJVIFEGKYZEX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.39, ALogP 2.31, HBA 7, HBD 2, PSA 80.55, QED 0.88
Compound (SMILES): CNC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: SRKJMWQDOAKGLB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.97, ALogP 4.28, HBA 6, HBD 3, PSA 100.44, QED 0.35
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(COc3ccc(Cl)cc3Cl)sc21
InChIKey: WCNKRFHCOBUMEB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6996 nM (pChEMBL 5.159999847412109)
Descriptors: MW 381.21, ALogP 5.54, HBA 4, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): CCN1CCS/C1=C\C=C\C1=[N+](CC)CCS1.[I-]
InChIKey: GESKGLZQRFOWRW-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.46, ALogP 2.63, HBA 3, HBD 0, PSA 6.25, QED 0.72
Compound (SMILES): O=C(CSC1=NCCS1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MGGYSCKBYIMSHT-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.92, ALogP 2.82, HBA 5, HBD 0, PSA 35.91, QED 0.83
Compound (SMILES): Cc1nnc(Sc2nc3ccccc3o2)c2ccccc12
InChIKey: UBDIBIXZYAOBOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.35, ALogP 4.23, HBA 5, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O
InChIKey: CXHVPBGOYNWKBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.51, ALogP 2.85, HBA 8, HBD 0, PSA 77.57, QED 0.35
Compound (SMILES): COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1
InChIKey: XWFMPHKLOUPDEA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 2.04, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCOC(=O)c1sc2nc(-c3cccnc3)ccc2c1N
InChIKey: FMJHSFKDRAECLG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.36, ALogP 3.12, HBA 6, HBD 1, PSA 78.1, QED 0.75
Compound (SMILES): Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Br)cc1
InChIKey: BQOVVEJDXLCQPF-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 388.29, ALogP 4.5, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): COc1cc(-c2ccc(NC(=O)NC3CC3)c(OC)c2)ccc1NC(=O)NC1CC1
InChIKey: XGOGMONLNQBDKN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 69760 nM (pChEMBL 4.159999847412109)
Descriptors: MW 410.47, ALogP 3.94, HBA 4, HBD 4, PSA 100.72, QED 0.56
Compound (SMILES): COC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1
InChIKey: LUZUAYAKZLCOCQ-BHHNFLQBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.29, ALogP 3.18, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIKey: VAAPDGVOQIGZBE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.4, ALogP 3.43, HBA 8, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): O=[N+]([O-])c1c(O)nc(/C=C\c2ccc(O)c(O)c2)nc1O
InChIKey: MLSWHGPRFDEWHW-RQOWECAXSA-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 291.22, ALogP 1.38, HBA 8, HBD 4, PSA 149.84, QED 0.38
Compound (SMILES): Nc1ccccc1N/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: GXVDGLYHVXQMDR-WYMLVPIESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.41, ALogP 2.53, HBA 5, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): Cc1cccn2c(N)c(-c3ccccc3)nc12
InChIKey: LJOFRAMALMJSSL-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 223.28, ALogP 2.89, HBA 3, HBD 1, PSA 43.32, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: HLGLAIDDCAVCRO-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 488.43, ALogP 2.54, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCC(N(C)C)C3)nc(C)nc21
InChIKey: QUDPCPXEKIQZTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.49, ALogP 3.49, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(F)c2)nc2ccncc21
InChIKey: FZXYTJNNNPRAHE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIKey: OAWULUMDYNIAHL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.48, ALogP 4.46, HBA 1, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1O
InChIKey: XJNJSMFDPMPPPJ-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 345.79, ALogP 3.17, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2oc1=O
InChIKey: AIAOTAFSXSSCRY-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.31, ALogP 3.27, HBA 7, HBD 0, PSA 108.88, QED 0.22
Compound (SMILES): CCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: IFTQTIBCRQQXMJ-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 448.59, ALogP 5.56, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: QTRFAFSSCUYBMG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 483.64, ALogP 4.46, HBA 8, HBD 0, PSA 77.7, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(F)cc5)cnn34)C(=O)N1CC2
InChIKey: OTLIAQMNEJBBEC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 3.85, HBA 6, HBD 0, PSA 68.96, QED 0.48
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: UZURYGOXPGLNRO-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 410.5, ALogP 3.09, HBA 7, HBD 1, PSA 70.31, QED 0.67
Compound (SMILES): CC(C)=CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: DWAVAODCPMWWIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 2.32, HBA 3, HBD 1, PSA 47.56, QED 0.78