lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc1-c1nc2cc(NC(=O)c3cccs3)ccc2[nH]1
InChIKey: MNTDPIJLJLAUGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 3.88, HBA 4, HBD 2, PSA 62.71, QED 0.6
Compound (SMILES): CCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WQIZNQLISNFRNE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cc1C
InChIKey: BJJUQELGMLIDPI-BQYQJAHWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.47, ALogP 5.14, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): O=C(NC1CCCC1)C1CC(c2ccc(F)cc2)=NO1
InChIKey: MISQIFGEQGLCIQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.31, ALogP 2.38, HBA 3, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): Cn1cc(C(=O)CCl)c2ccccc21
InChIKey: JTCYBIQASPKCFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 207.66, ALogP 2.6, HBA 2, HBD 0, PSA 22, QED 0.55
Compound (SMILES): COc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)oc1ccccc12
InChIKey: HSKJOYIEGWZTJS-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 350.35, ALogP 5.38, HBA 3, HBD 2, PSA 63.5, QED 0.52
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1ccccc1C
InChIKey: NSPUFIGAAQSBEK-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 353.45, ALogP 4.68, HBA 3, HBD 3, PSA 66.48, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc(SCCc2ccccc2)nc1N
InChIKey: APNCRASUNSLSDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.39, ALogP 2.57, HBA 6, HBD 1, PSA 78.1, QED 0.5
Compound (SMILES): O=C1OC(NC(=O)c2ccccc2)C(n2cc(CO)nn2)=C1Cl
InChIKey: BFDLSHLXBHXSKG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.72, ALogP 0.49, HBA 7, HBD 2, PSA 106.34, QED 0.79
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cccnc2)no1
InChIKey: LXCZZKZRBHTQQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.3, ALogP 3, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CC(C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1.[Br-]
InChIKey: MURFXFPYRGUUBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.28, ALogP 2.08, HBA 3, HBD 1, PSA 76.12, QED 0.53
Compound (SMILES): CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
InChIKey: FEBNTWHYQKGEIQ-SUKRRCERSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 234.34, ALogP 3.79, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CC(C)c1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1
InChIKey: LDPJUVNSLJWREH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.66, ALogP 4.89, HBA 7, HBD 0, PSA 67.15, QED 0.34
Compound (SMILES): COc1ccc2cc3cc(C(=O)NC(C)C)oc3nc2c1
InChIKey: HITRNBBDNUIEQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 3.13, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Nn1c(CSc2nc3ccccc3o2)nnc1CSc1nc2ccccc2o1
InChIKey: RFFVXUAVIRSHNV-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 410.48, ALogP 3.86, HBA 10, HBD 1, PSA 108.79, QED 0.33
Compound (SMILES): CCCc1nnc(NC(=O)c2cccc(OC)c2)s1
InChIKey: MZECHENQFVYVHV-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 277.35, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIKey: GTQWIJVTMUUJMN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.55, ALogP 5.22, HBA 6, HBD 2, PSA 100.65, QED 0.3
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
InChIKey: KIEFKOUVRUJWSL-TVNXZVQQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.56, ALogP 5.81, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1COc2ccccc2O1
InChIKey: ISJFRYJBHMCQJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CCOC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N
InChIKey: VLNSPVAFXGXWQI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.39, ALogP 4.03, HBA 5, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: BTCICADMSGBCKA-VGVWILAUSA-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 570.55, ALogP 5.09, HBA 10, HBD 4, PSA 151.98, QED 0.26
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)o1
InChIKey: QLKITFYXOLTMTC-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 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: FUPSHFGEBSMLQS-XNTDXEJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.83, ALogP 5.15, HBA 4, HBD 2, PSA 103.33, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: IIZXTDRKWVLPNT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.26, ALogP 3.04, HBA 6, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1
InChIKey: ANAIZHAIJXMBOP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.52, ALogP 2.47, HBA 9, HBD 0, PSA 112.33, QED 0.37
Compound (SMILES): CCCCC1(Cc2ccc(OC)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: UVOSTMRTZMGJDE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 473.53, ALogP 5.32, HBA 5, HBD 0, PSA 92.99, QED 0.24
Compound (SMILES): N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N
InChIKey: FWVMGWSZOGISOQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3820 nM (pChEMBL 5.418000221252441)
Descriptors: MW 302.32, ALogP 2.75, HBA 7, HBD 0, PSA 90.66, QED 0.54
Compound (SMILES): COc1ccc(-c2noc(CSc3nc(O)cc(-c4ccccc4)n3)n2)cc1OC
InChIKey: JSMAGQDMKZJODR-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 422.47, ALogP 4.21, HBA 9, HBD 1, PSA 103.39, QED 0.35
Compound (SMILES): CC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1
InChIKey: QJKSAUHVJSTFEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.31, ALogP 4.43, HBA 5, HBD 0, PSA 86.49, QED 0.51
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3ccon3)c(=O)n12
InChIKey: DMNHQCHUXCUWEW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.28, ALogP 1.3, HBA 7, HBD 1, PSA 89.5, QED 0.76
Compound (SMILES): CCCCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIKey: FORDTMBLHBIPLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.5, ALogP 3.23, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): O=C(c1ccccc1)C1CN(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: IKZMLJRPGOEGAR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.87, ALogP 5.44, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccn(C)n3)C2SC1
InChIKey: ILTWKXWHLKKWPC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 322.35, ALogP -0.21, HBA 6, HBD 2, PSA 104.53, QED 0.75
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(O)nc12
InChIKey: IRCUPZWEWOSDME-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.48, ALogP 2.77, HBA 8, HBD 1, PSA 89.19, QED 0.73
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1CCC1CCCCC1
InChIKey: PYTUPLUCIVGPHL-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 288.42, ALogP 3.1, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1
InChIKey: YMXKKZXNMOGQGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.27, ALogP 3.43, HBA 5, HBD 1, PSA 78.26, QED 0.53
Compound (SMILES): Clc1ccc(-c2nnc(N3CCCC3)nn2)cc1
InChIKey: DHASBLMRLCYQMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.72, ALogP 2.19, HBA 5, HBD 0, PSA 54.8, QED 0.83
Compound (SMILES): CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12)c1ccc2c(c1)OCO2
InChIKey: IVNSTVPBQYLHCM-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.44, ALogP 3.46, HBA 6, HBD 2, PSA 92.89, QED 0.61
Compound (SMILES): O=C(O)CCSc1ccc2ccccc2n1
InChIKey: QKYKAHGSVSTGFP-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3186 nM (pChEMBL 5.5)
Descriptors: MW 233.29, ALogP 2.8, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): Cc1c(Cl)cnn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12
InChIKey: RPHMAQXEFYASJZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.95, ALogP -0.1, HBA 11, HBD 2, PSA 148.13, QED 0.4
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccc(OC(F)F)cc1
InChIKey: BRKGVCZDLBFEPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.46, ALogP 5.9, HBA 5, HBD 1, PSA 51.22, QED 0.35
Compound (SMILES): COCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3
InChIKey: FNNYPVYMHDJCPQ-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 440.55, ALogP 3.94, HBA 9, HBD 0, PSA 83.04, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: ZDKOYNFJCFHHDT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.28, ALogP 2.73, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
InChIKey: OJSAJGLDCHIERS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.45, ALogP 1.78, HBA 7, HBD 2, PSA 101.48, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIKey: KIUGNNGUOVEJQC-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 384.43, ALogP 2.94, HBA 5, HBD 1, PSA 88.7, QED 0.8
Compound (SMILES): O=C(Nc1ccc2nccnc2c1)Nc1ccccc1Cl
InChIKey: WWCSDOJFFRLSRZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.73, ALogP 3.93, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: NKROVSWVXCCIHY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.42, ALogP 5.73, HBA 2, HBD 4, PSA 48.78, QED 0.16
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCCC1=CCCCC1
InChIKey: WEVJTGIQMKLNNU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.4, ALogP 2.49, HBA 8, HBD 1, PSA 118.39, QED 0.27
Compound (SMILES): C=CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIKey: JQMPUODLQGCJGB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.36, ALogP 2.52, HBA 4, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): CCN=C(S)Nc1ccc(N2CCCCC2)cc1
InChIKey: BOLOBYUMAPYVRC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.41, ALogP 3.39, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): Cc1ccn2cc(-c3cc4ccccc4oc3=O)nc2c1
InChIKey: BJYYHHKSGZGCMU-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 276.3, ALogP 3.42, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): C=CCn1c(SCC(=O)NCC)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: LCGIPPCNDCDHCJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.58, ALogP 3.94, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): O=C(N1CCCCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SKNKIGYAGQNWSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.83, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccco2)cc1
InChIKey: ONZUEIZLHVWHGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.47, ALogP 3.9, HBA 7, HBD 0, PSA 91.4, QED 0.61
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3cnn(-c4nc5ccccc5s4)c(=O)c3Cl)CC2)c1
InChIKey: VOWCHFVIRONTHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.98, ALogP 4.44, HBA 7, HBD 0, PSA 54.26, QED 0.46
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1
InChIKey: SADNDOKDHKTOMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 4.27, HBA 6, HBD 1, PSA 84.22, QED 0.76
Compound (SMILES): CCOC(=S)SCC(=O)Nc1nccs1
InChIKey: CSHIPZQPEWKALP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.38, ALogP 2.14, HBA 6, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: STUXGHBBVDQONL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.36, ALogP 3.3, HBA 4, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCC(C)C)c(C)o2)c1
InChIKey: CGNPCWDCNXIDCJ-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 394.49, ALogP 2.74, HBA 6, HBD 1, PSA 98.5, QED 0.7
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1
InChIKey: BCHGWKSLRABHQC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.02, ALogP 6.66, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: RKDGAONZEPYEBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 254.27, ALogP -0.42, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: FMDLVZUWUFDOQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 441, ALogP 6.87, HBA 5, HBD 0, PSA 33.2, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: KPUQWJIQTXKGFU-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 391.21, ALogP 3.06, HBA 6, HBD 1, PSA 107.77, QED 0.33
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1
InChIKey: RTEYNSPYDSLPHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 4.72, HBA 4, HBD 2, PSA 67.37, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(C)c1Cl
InChIKey: BZLWEOUZAHROCJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 451.98, ALogP 2.91, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.[Br-]
InChIKey: YOITXZAAYFKPDM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 515.7, ALogP 7.49, HBA 4, HBD 3, PSA 73.44, QED 0.23
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1
InChIKey: GBAPKZNVMQWAOT-NTCAYCPXSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.36, ALogP 3.15, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): Cc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)nc1O
InChIKey: WRNBIKSFALQELI-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 429.89, ALogP 3.6, HBA 8, HBD 1, PSA 104.71, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\C=C\c2ccco2)cc1
InChIKey: PBETYHAXCJUVLE-RSRLYEDJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.31, ALogP 3.39, HBA 4, HBD 1, PSA 75.26, QED 0.52
Compound (SMILES): Cc1ccnc(SCC(=O)c2ccc(Br)cc2)c1C#N
InChIKey: UVUOCBBYYXDFOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.24, ALogP 4, HBA 4, HBD 0, PSA 53.75, QED 0.62
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: IDSGYWPTICJOGF-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.41, ALogP 4.15, HBA 7, HBD 1, PSA 102.95, QED 0.39
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KDIZSMIMMUFGBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.39, ALogP 3.33, HBA 3, HBD 1, PSA 59.31, QED 0.63
Compound (SMILES): O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(Cl)cc1
InChIKey: AWDCJFHYBSNKEE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.95, ALogP 3.59, HBA 5, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-WQLSENKSSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24255 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): O=C(/C=C\c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-FPLPWBNLSA-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 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1CC
InChIKey: PNPZPOAVLGBNER-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 363.46, ALogP 4.26, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccccc1Cl
InChIKey: CVUFZOYMERKZRC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: SSVSRXVQUKQNCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.07, ALogP 4.98, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C
InChIKey: BVJMCVUCSGLWDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.41, ALogP 2.01, HBA 6, HBD 1, PSA 85.46, QED 0.5
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N
InChIKey: VHJJCZMILNGKLL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.53, ALogP 1.3, HBA 8, HBD 2, PSA 104.72, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CCl)no1
InChIKey: DXJICGSIRAJIDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK (unknown origin) relative to control
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 174.59, ALogP 1.16, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): O=C(N=CNOCc1ccc(Cl)cc1Cl)NOCc1c(Cl)cccc1Cl
InChIKey: XMFZRFUHINORMI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 437.11, ALogP 5.19, HBA 3, HBD 2, PSA 71.95, QED 0.27
Compound (SMILES): CC(C)c1ccc(O)c(N)c1
InChIKey: WXULIANDWRYTKZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 151.21, ALogP 2.1, HBA 2, HBD 2, PSA 46.25, QED 0.48
Compound (SMILES): Cc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: WXFFLYLXDMTJAK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C
InChIKey: MIZAMMMIJWGESM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.45, ALogP 2.63, HBA 5, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc3cccnc23)cn1
InChIKey: GCOOYPQZOTUDRJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.29, ALogP 2.59, HBA 4, HBD 1, PSA 67.77, QED 0.77
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2cccs2)o1)c1ccccc1
InChIKey: VTNCNCUMJSHYAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.94, ALogP 6.94, HBA 6, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1
InChIKey: ZOLHTIXDWSGWAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.39, ALogP 3.29, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1
InChIKey: WHTKINMLPLRGKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.32, ALogP 3.66, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): CCCCCC/C(C)=C1/SC(=S)NC1=O
InChIKey: BACSRAZDDCGUQS-CMDGGOBGSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.4, ALogP 3.38, HBA 3, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: SUEDPLSNXHDQJF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.36, ALogP 2.54, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): N=C1SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2)s1
InChIKey: AVMXXESPIRVLPS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.48, ALogP 4.49, HBA 5, HBD 1, PSA 57.05, QED 0.74
Compound (SMILES): N#Cc1ccsc1NC(=O)COc1ccc(-c2nnco2)cc1
InChIKey: NBPYPVKMRZJRLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.34, ALogP 2.69, HBA 7, HBD 1, PSA 101.04, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccccn1
InChIKey: QIRPQRUYXYRWSJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCOC(=O)c1c(-c2ccsc2)csc1N
InChIKey: TWYUHKOUAMWNON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.35, ALogP 3.24, HBA 5, HBD 1, PSA 52.32, QED 0.85