lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2csc(N)n2)cc1
InChIKey: DHOLANZQZREZAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.4, ALogP 3.91, HBA 4, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1
InChIKey: HGTVASIJTSGWKX-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.59, ALogP 4.74, HBA 6, HBD 0, PSA 73.37, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: UGICRKWJFNHPOX-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.81, ALogP 3.71, HBA 6, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): COC(=O)Sc1nnc(-c2ccc(Br)cc2)o1
InChIKey: DRRLCHDCKRUBPL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.15, ALogP 3.36, HBA 6, HBD 0, PSA 65.22, QED 0.63
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(OCC(C)=O)cc3oc2=O)cc1
InChIKey: QVHYPHXAPNBFSS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.36, ALogP 3.74, HBA 5, HBD 0, PSA 65.74, QED 0.66
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1
InChIKey: NYRLUCYGETUJIM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.55, ALogP 5.52, HBA 3, HBD 2, PSA 53.43, QED 0.39
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: CATKSXIRUDFSIO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.47, ALogP 2.29, HBA 7, HBD 1, PSA 132.68, QED 0.36
Compound (SMILES): O=C(NCCn1ccc2ccccc21)C1CCCCC1
InChIKey: ZUQDJPHLPAIIGT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.38, ALogP 3.34, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): COc1cccc(-[n+]2c(-c3cccs3)cn3c2CCc2ccccc2-3)c1.[Br-]
InChIKey: DINQNOBUTJFFDW-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.47, ALogP 4.59, HBA 3, HBD 0, PSA 18.04, QED 0.49
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(NS(=O)(=O)c2cccs2)c2ccccc2)CC1
InChIKey: IUYTTWUJOWNUOS-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.6, ALogP 3.13, HBA 6, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)n1
InChIKey: XXXCMOWFMBLSBW-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 427.98, ALogP 3.62, HBA 5, HBD 0, PSA 52.57, QED 0.75
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: KSAHYYAXIYRGEQ-ZFXMFRGYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 2.75, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)N3CCC(C)CC3)nc3ccccc3c2=O)cc1
InChIKey: LQIZCOUDYKGAQT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.56, ALogP 3.14, HBA 7, HBD 1, PSA 93.53, QED 0.44
Compound (SMILES): S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccccc1Cl
InChIKey: QXTBHJZDBFSFRS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.27, ALogP 4.86, HBA 3, HBD 3, PSA 48.98, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: NIXOFIMSZROJDC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.33, ALogP 2.46, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): COc1ccc(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc1
InChIKey: QYWFQDOGJDHWHC-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 0, PSA 51.13, QED 0.86
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1
InChIKey: RTEDDABNZSWIMZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.78, ALogP 3.86, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: AWRKOVBQJOYUJX-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 504.41, ALogP 2.66, HBA 6, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CCCCn1c(O)c(N=Nc2ccccn2)c2ccccc21
InChIKey: XRGFBDPLYOOKHD-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 294.36, ALogP 4.96, HBA 5, HBD 1, PSA 62.77, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIKey: ZSHRQTMHUDGULD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.43, ALogP 5.75, HBA 4, HBD 1, PSA 75.26, QED 0.47
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccccn3)C3CCCCC3)cc2c1
InChIKey: URECCJSFDABKOE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.47, ALogP 4.32, HBA 5, HBD 1, PSA 75.55, QED 0.7
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIKey: YARFTIRKYJXLIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.38, ALogP 3.3, HBA 5, HBD 1, PSA 73.47, QED 0.68
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1OC
InChIKey: BZZCPXCKFCIUCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 477.59, ALogP 4.32, HBA 9, HBD 0, PSA 84.06, QED 0.25
Compound (SMILES): C=CCc1ccc(OCCOc2cccc3cccnc23)c(OC)c1
InChIKey: JBZTXTSYMYFLKK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.4, ALogP 4.43, HBA 4, HBD 0, PSA 40.58, QED 0.45
Compound (SMILES): c1cncc(-c2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: CETODOAZVURPNJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1
InChIKey: YGRRSLVPOCGKEF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 2.96, HBA 8, HBD 1, PSA 105.15, QED 0.66
Compound (SMILES): O=c1c(Br)c(Br)cnn1-c1ccccc1
InChIKey: NQJXEMRMTOSSBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.98, ALogP 2.76, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): O=C(Nc1cc2c(oc1=O)CCCC2=O)c1ccc(Cl)cc1
InChIKey: WIHVGOXPGIDCEJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.73, ALogP 3.06, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): Nc1ncc(N=Nc2cc(C(=O)O)ccc2Cl)s1
InChIKey: ZMHHNRAFSIISBK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  73580 nM (pChEMBL 4.132999897003174)
Descriptors: MW 282.71, ALogP 3.49, HBA 6, HBD 2, PSA 100.93, QED 0.84
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: DRWYJBLWGGRDOA-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 474.54, ALogP 4.73, HBA 6, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)c1cc2ccccc2oc1=O
InChIKey: ACIJLVMBHSTHLJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.12, ALogP 2.57, HBA 6, HBD 0, PSA 77.99, QED 0.55
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: MJJIHQACZGUMQB-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 = 10050 nM (pChEMBL 5)
Descriptors: MW 521.7, ALogP 6.81, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YWMPBINJAQZDGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.41, ALogP 4.62, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): O=S(=O)(NCCOCC(F)(F)F)c1ccc2oc3ccccc3c2c1
InChIKey: LKGBBJHUFFRAAB-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.35, ALogP 3.44, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): N#C/C(=C(/O)CCl)c1nc2c(s1)CCc1ccccc1-2
InChIKey: MSZHWSZEORFAGQ-QXMHVHEDSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 302.79, ALogP 3.94, HBA 4, HBD 1, PSA 56.91, QED 0.52
Compound (SMILES): C#CC(=O)N(c1ccc(OC)cc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: IIZSMPAYISCGST-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4734 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1
InChIKey: VLQLCRVTTSCBBQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  42730 nM (pChEMBL 4.36899995803833)
Descriptors: MW 387.39, ALogP 5.03, HBA 5, HBD 1, PSA 69.8, QED 0.5
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)nc(SCC(=O)c2ccccc2)n1
InChIKey: SOHQSTGLORBSSF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.52, ALogP 4.74, HBA 6, HBD 0, PSA 59.92, QED 0.24
Compound (SMILES): COC(=O)CSc1nc(N)c2c3c(sc2n1)C(c1ccccc1)SC(c1ccccc1)C3
InChIKey: LTUBZXHKUVACMY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.65, ALogP 5.66, HBA 8, HBD 1, PSA 78.1, QED 0.22
Compound (SMILES): Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1
InChIKey: VNBISBHCJDXSMV-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 260.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): O=C(O)COc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIKey: BHNJTAMBLQTEQJ-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 312.35, ALogP 3.34, HBA 5, HBD 1, PSA 72.31, QED 0.78
Compound (SMILES): Cc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(Cl)cc1.Cl
InChIKey: QIRHCEOSWRZXKS-HRNDJLQDSA-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 302.81, ALogP 3.59, HBA 4, HBD 2, PSA 77.82, QED 0.91
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: XIOUMKTZXVWOPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.51, ALogP 4.9, HBA 5, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): COc1ccc2nc3oc(C(=O)NCc4cccs4)cc3cc2c1
InChIKey: UBKVGMKTRIFDBG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.39, ALogP 3.98, HBA 5, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(C)n2)c(C)c1
InChIKey: ZJQXFBWWIBAHTR-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 270.33, ALogP 3.02, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: LSPXELCXNCFDKU-NTUHNPAUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.33, ALogP 2.08, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): Br.NC1=NN=C(c2ccc3c(c2)OCCO3)CS1
InChIKey: ZLDWIJGWTRJKKB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.29, ALogP 1.22, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccccc1
InChIKey: AWNGYVUGNWOEDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 3.16, HBA 5, HBD 1, PSA 73.47, QED 0.69
Compound (SMILES): Fc1cccc(CSc2ccc(-c3ccco3)nn2)c1
InChIKey: WDFLSTQJUFMIIW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: CNBNLPOZEYIYTK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 312.35, ALogP 3.27, HBA 5, HBD 1, PSA 64.21, QED 0.59
Compound (SMILES): O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1
InChIKey: SOQDKLPUXXQANL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.24, ALogP 4.46, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PDTHUFLUDMJBIS-YVLHZVERSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 528.87, ALogP 5.09, HBA 5, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): c1ccc(CCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: CRNJMJIRRMJGNJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.43, ALogP 2.76, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: IVVAHBZJQDRUHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.37, ALogP 3.95, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): Cc1cccc(-n2c(C)nnc2S)c1C
InChIKey: GTAKZNPTPMSKQI-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 8269 nM (pChEMBL 5.079999923706055)
Descriptors: MW 219.31, ALogP 2.48, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): CC(C)c1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: YNMVLODCFQMDAI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.51, ALogP 4.62, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): Cc1cc2nc(N3C(=O)CNC3=S)sc2cc1C
InChIKey: BFZZHFNBZUIYAN-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 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 277.37, ALogP 2.13, HBA 4, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCOC(=O)c1cc2sccc2n1Cc1ccccc1
InChIKey: GGZMKBBXTLBXLL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.37, ALogP 3.93, HBA 4, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: AJHNSIOCFMVBSS-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 = 445.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 381.46, ALogP 3.5, HBA 6, HBD 0, PSA 69.71, QED 0.81
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(OC)c(OC)cc2nc1O)N1CCc2ccccc21
InChIKey: NROSQGDLFNHQBX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.57, ALogP 4.24, HBA 9, HBD 1, PSA 98.42, QED 0.42
Compound (SMILES): CC(C)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: MKKXCJUQPHAGHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.22, ALogP 4.55, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): Cc1cc(N=NC(=O)c2ccccc2O)c2ccccc2c1O
InChIKey: OHDMSSCAPMJWRF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule 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 306.32, ALogP 4.48, HBA 4, HBD 2, PSA 82.25, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc2nsnc12
InChIKey: AKBREOYDSCCWEC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.76, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CN(CCCC[C@H](CNCc1ccc(-c2ccccc2)cc1)N1C[C@H](c2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C(=O)C1=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: KVKJWUMNBHRFJC-NWFOJYHTSA-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 > 9370 nM (pChEMBL 5.0279998779296875)
Descriptors: MW 823.91, ALogP 10.74, HBA 4, HBD 1, PSA 55.89, QED 0.07
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1OC
InChIKey: SKFOVNFLUGXEKS-QNGOZBTKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.57, ALogP 3.33, HBA 7, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): Cc1cc(C(=O)c2cccs2)c(N)s1
InChIKey: VHAZJILCIAUTIA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.32, ALogP 2.93, HBA 4, HBD 1, PSA 43.09, QED 0.8
Compound (SMILES): CCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: FVJHYRZDZRVYDT-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 388.43, ALogP 1.78, HBA 7, HBD 2, PSA 105.14, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: JKUYJRTWWHJEFW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.28, ALogP 2.99, HBA 8, HBD 1, PSA 86.99, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(Cc2nccn2C)C(C)C)o1
InChIKey: LAEXBDWYYIHYKN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.49, ALogP 4.72, HBA 6, HBD 0, PSA 52.02, QED 0.44
Compound (SMILES): CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2ccc(Cl)cc2s1.Cl
InChIKey: BNFFRKJQUKENAC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89174 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.96, ALogP 4.87, HBA 4, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sccc2C)ccc1N1CCCC1
InChIKey: QNGWMWHECGNBSS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 16656.7 nM (pChEMBL 4.78000020980835)
Descriptors: MW 471.6, ALogP 4.72, HBA 6, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-c2[nH]nc3c2C(c2ccco2)C(C#N)=C(N)O3)c1
InChIKey: XFTVQBONBVUAIO-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 364.36, ALogP 2.91, HBA 7, HBD 2, PSA 119.32, QED 0.73
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(Cl)c(N)c(Cl)c3)nc2c1
InChIKey: FNGQCAMKXURKSA-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 293.16, ALogP 3.7, HBA 3, HBD 3, PSA 80.72, QED 0.6
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCCCC1
InChIKey: UDFMBOSEYOKVOA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.43, ALogP 4.26, HBA 5, HBD 1, PSA 65.09, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nncn2C)cc1
InChIKey: ZCAUMKOIQUYZRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.53, ALogP 2.67, HBA 9, HBD 2, PSA 131.76, QED 0.45
Compound (SMILES): CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccc(F)cc1
InChIKey: KJIKDTWBRRJCDN-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 408.5, ALogP 5.5, HBA 5, HBD 1, PSA 42.85, QED 0.56
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2)c1=O
InChIKey: UWBCNTCTAWMNBH-BJMVGYQFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.23, ALogP 3.76, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: DUUWHYWCCQNXKS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.41, ALogP 3.45, HBA 6, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N=Nc2c(O)n(C)c3ccccc23)c(C)o1
InChIKey: IQGFATQXESIWPJ-UHFFFAOYSA-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 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.31, ALogP 4.02, HBA 5, HBD 1, PSA 80.09, QED 0.73
Compound (SMILES): CC1Cc2ccccc2N1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: HPODVUDKRMAOMR-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 442.57, ALogP 3.07, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccco1
InChIKey: CJDRESMJUOCQEV-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 340.38, ALogP 3.61, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: REKMQJYETOXPRJ-VZGYRVSQSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67531 nM (pChEMBL 4.170000076293945)
Descriptors: MW 438.53, ALogP 4.17, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): NNc1ncnc2c1cnn2-c1ccccc1
InChIKey: LEMUGTJONNUQIK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 226.24, ALogP 1.1, HBA 6, HBD 2, PSA 81.65, QED 0.5
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2sccc21
InChIKey: GALZBNGVPMGKTI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 3.26, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BXSFOIVYQMOQAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.62, ALogP 4.67, HBA 5, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): Clc1ccccc1OCc1nnc(-c2ccccc2Br)o1
InChIKey: AJVKUWRKUUSINF-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 365.61, ALogP 4.73, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): CC(=O)NNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIKey: YOAQPPCKVGIRFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.41, ALogP 1.41, HBA 7, HBD 3, PSA 95.47, QED 0.46
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2C(C[N+](=O)[O-])c2ccco2)cc1
InChIKey: PFYOYTNZIIHWRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.39, ALogP 5.14, HBA 3, HBD 1, PSA 72.07, QED 0.4
Compound (SMILES): Cc1ccc2c(COC(=O)c3[nH]nc4ccccc34)cc(=O)oc2c1
InChIKey: NTMGPDVTVSBJEB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.33, ALogP 3.33, HBA 5, HBD 1, PSA 85.19, QED 0.46
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2s1
InChIKey: NKHFFJNTSKMUAN-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 417.51, ALogP 2.88, HBA 6, HBD 1, PSA 88.6, QED 0.71