lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1occc1-c1nc(-c2ccccn2)no1
InChIKey: KDRWFTBQORSHMJ-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 227.22, ALogP 2.7, HBA 5, HBD 0, PSA 64.95, QED 0.67
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-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 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): Cl.c1ccc(N2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1
InChIKey: CNXUBVFHCOZPCR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.47, ALogP 4.16, HBA 6, HBD 1, PSA 57.43, QED 0.56
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: RNOQQHRHOFZNBY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.3, ALogP 2.41, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: IAPHBOSWRVYHSF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: XRRMBLGHXUZKKW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 463.92, ALogP 6.12, HBA 6, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1
InChIKey: WAXNSAUEGUCFGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.46, ALogP 4.14, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MZWNMPVRUFGZKY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 225.25, ALogP 2.4, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: GCVZSLMMPOUFRW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.84, HBA 4, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FBSDYUYEHKFKMC-MZNNHXJSSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 646.61, ALogP 5.63, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CTJZPELGYIEQAN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.3, ALogP 3.04, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: FYMNGHSBEWEEMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.55, ALogP 2.86, HBA 8, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): Cc1cccc(-n2nnnc2SC(C)C(=O)NCCC2=CCCCC2)c1
InChIKey: REIJURHIXDNECH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.51, ALogP 3.46, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: VCXICXJQDSXXEZ-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.81, ALogP 3.45, HBA 6, HBD 1, PSA 89.75, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc1
InChIKey: YBIXMOPQHGILHP-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 314.35, ALogP 3.62, HBA 5, HBD 1, PSA 76.34, QED 0.61
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccc(F)cc4)c3n2)c1OC
InChIKey: WRPQOSPYXMAFJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 590.66, ALogP 5.21, HBA 11, HBD 1, PSA 114.96, QED 0.19
Compound (SMILES): CCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: FQXABAQOMCATPV-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.8, ALogP 3.61, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): NC(=O)c1c(N)sc2c1CCCCC2
InChIKey: LULYZYNTDPUEKK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 210.3, ALogP 1.7, HBA 3, HBD 2, PSA 69.11, QED 0.69
Compound (SMILES): CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RYVDGRVJSAHXNY-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 322.41, ALogP 4.8, HBA 3, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: LMGWAOOAXAUGMU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.38, ALogP 3.44, HBA 6, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-CZTZKLFOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NCc1ccco1
InChIKey: XNRQLGGVMAZGPM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.37, ALogP 4.52, HBA 5, HBD 2, PSA 80.57, QED 0.55
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1
InChIKey: JKKGUXPHBANSAW-RBCZPYDQSA-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 387.87, ALogP 5.11, HBA 6, HBD 1, PSA 70.19, QED 0.63
Compound (SMILES): CCOc1ccccc1N1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: YAEMATIOQFMFGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.43, ALogP 3.41, HBA 6, HBD 1, PSA 68.45, QED 0.78
Compound (SMILES): CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1ccco1
InChIKey: KDODKHPWPUVORU-XMHGGMMESA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2678 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.43, ALogP 4.7, HBA 6, HBD 0, PSA 81.34, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCN=C(S)Nc1ccc(Cl)cc1
InChIKey: GEAZKGMRRIJGPK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.83, ALogP 5.08, HBA 4, HBD 3, PSA 79.56, QED 0.15
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
InChIKey: IKVUETCZVRQFJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 2.85, HBA 6, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): O=S(=O)(CCSc1nc2ccccc2o1)c1nc2ccccc2s1
InChIKey: WBHULXDBAWZGRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.48, ALogP 4, HBA 7, HBD 0, PSA 73.06, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1
InChIKey: VCYZKLFXEAREHG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.31, ALogP 3.81, HBA 1, HBD 1, PSA 32.86, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2c1cnn2-c1ccccc1
InChIKey: ZJWAZXMWAUBVNH-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 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): c1cn2c(NC3CCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2cn1
InChIKey: SGMYNROCPKZXIH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.47, ALogP 3.59, HBA 6, HBD 1, PSA 54.69, QED 0.77
Compound (SMILES): CCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: VGURZRGFTKLITA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.49, ALogP 3.96, HBA 6, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): Cc1c(N=N/C(C#N)=C(\O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: NPVOCODHKVIPND-MPICQEQLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.83, ALogP 4.67, HBA 7, HBD 1, PSA 95.67, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
InChIKey: YHPGXJXWMDNSDU-CCEZHUSRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIKey: VXTFWKOWYOPUHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 3.47, HBA 5, HBD 2, PSA 59.07, QED 0.76
Compound (SMILES): Cc1c(C#N)c(NC(=O)CCl)n(Cc2cccs2)c1C
InChIKey: LIEMSBPQNKXNBW-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7065 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.81, ALogP 3.26, HBA 4, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): c1ccc(-c2cc(-c3nnc4sc(-c5ccccn5)nn34)[nH]n2)cc1
InChIKey: FFRMHKPQCBNARL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.39, ALogP 3.3, HBA 7, HBD 1, PSA 84.65, QED 0.54
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey: LCEKUHFBUFUSSY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Br.Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(O)cc(C(F)(F)F)c12
InChIKey: FVQTZKHNLRBLPR-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 394.38, ALogP 4.42, HBA 7, HBD 1, PSA 76.97, QED 0.55
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COc1ccccc1
InChIKey: SWAFHENUJXWEAO-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 276.32, ALogP 1.86, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: DVVPDZMOHQSTLB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.39, ALogP 4.05, HBA 6, HBD 2, PSA 68.02, QED 0.58
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: QHTVWVPIFXIBKA-WEVVVXLNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.22, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KTIWNPJTYVRNQE-BZZCMJIQSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 686.73, ALogP 5.76, HBA 7, HBD 0, PSA 93.97, QED 0.22
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1c(Cl)cccc1Cl
InChIKey: YBNSEMWBQMVUAQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.21, ALogP 3.21, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(NCc2ccco2)cc1
InChIKey: MUDQOYDXSZEKNB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.38, ALogP 3.72, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1
InChIKey: KZDVVIYQKAFCIA-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 408.39, ALogP 5.22, HBA 6, HBD 1, PSA 73.59, QED 0.42
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4ccncc4)c4ccc(OC)cc4)ccc1c23
InChIKey: DFBIMODMIYPVEE-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.54, ALogP 4.26, HBA 6, HBD 0, PSA 96.88, QED 0.4
Compound (SMILES): CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: JHENXINNVBHACJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.46, ALogP 3.83, HBA 6, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): CCOC(=O)c1csc(-c2sccc2Br)n1
InChIKey: FHLHPRATYFGOOC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.22, ALogP 3.81, HBA 5, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): COc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3ncnc3N2)c1
InChIKey: ZMBCOPYNZMWKKD-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 347.42, ALogP 3.41, HBA 6, HBD 1, PSA 55.21, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1
InChIKey: YMUQXVXRPYOASK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.52, ALogP 4.88, HBA 7, HBD 1, PSA 82.18, QED 0.42
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C/c3coc4ccc(O)cc4c3=O)C(=N)N12
InChIKey: VNZMZLDNBWPPON-IHXPMUQKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.41, ALogP 2.44, HBA 8, HBD 2, PSA 119.32, QED 0.57
Compound (SMILES): Cc1sc(N=C(S)Nc2ccc(F)cc2)c(C(N)=O)c1C
InChIKey: JOOGTKXESXSLHK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 323.42, ALogP 3.63, HBA 3, HBD 3, PSA 67.48, QED 0.46
Compound (SMILES): CCCC/C=C/C(NC(=O)c1cccs1)c1ccccc1
InChIKey: PHJXWQBWAIVLJQ-XYOKQWHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.44, ALogP 4.97, HBA 2, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-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 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIKey: ZKIZHBKUIJEGEO-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 297.41, ALogP 2.05, HBA 5, HBD 1, PSA 76.29, QED 0.92
Compound (SMILES): O=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)c1ccccc1.[Br-]
InChIKey: LAYJKDMDHKHXFD-UHFFFAOYSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.45, ALogP 4.33, HBA 2, HBD 0, PSA 20.95, QED 0.36
Compound (SMILES): COC(=O)c1sc2cnccc2c1N
InChIKey: VAAFWMASRDVMQF-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9631 nM (pChEMBL 5.019999980926514)
Descriptors: MW 208.24, ALogP 1.67, HBA 5, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c(SCCCCCN2CCOCC2)c1.Cl
InChIKey: FXVMNVFBGAGAGH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.49, ALogP 3.13, HBA 7, HBD 0, PSA 65.07, QED 0.28
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: LRYHATFXHAUZHM-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 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): Cc1cc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2cc1N
InChIKey: FNRSUIFEGNFQMZ-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.38, ALogP 1.77, HBA 6, HBD 2, PSA 106.66, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
InChIKey: JMFUQJLROULNKY-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 309.32, ALogP 2.54, HBA 6, HBD 0, PSA 62.19, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
InChIKey: WDKQLYHQNBQDHB-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP 0.68, HBA 4, HBD 1, PSA 75.6, QED 0.7
Compound (SMILES): COc1ccc(Cn2c(SCC#N)nc3ccc(N4CCOCC4)cc3c2=O)cc1
InChIKey: IFWHWGVQKRLACE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.51, ALogP 2.91, HBA 8, HBD 0, PSA 80.38, QED 0.45
Compound (SMILES): c1ccc2c(c1)Cn1c-2nc2ccccc21
InChIKey: KXALWURUWCCXLJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.25, ALogP 3.07, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: YSAVRGGUVHEEPY-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 357.48, ALogP 2.45, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): O=C(CSc1nc(-c2ccccc2O)n[nH]1)N1CCCc2ccccc21
InChIKey: LCVTUJSVPBFKAI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.45, ALogP 3.25, HBA 5, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: PELRDEHUTROUKW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 270.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IWTRKGZVNLYZNB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 481.37, ALogP 2.97, HBA 6, HBD 0, PSA 80.06, QED 0.47
Compound (SMILES): CCOC(=O)C(Nc1ccc2ccccc2c1)C(=O)OCC
InChIKey: ACVAPXTZJANMHB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5696 nM (pChEMBL 5.239999771118164)
Descriptors: MW 301.34, ALogP 2.75, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1CCC2
InChIKey: GJOBKGBBUCBQCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 3.97, HBA 6, HBD 1, PSA 73.07, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1OC
InChIKey: ZXAPPNXXBOJWLT-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 300.36, ALogP 3.02, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O.S=C1NC=NC2N=CNC12
InChIKey: IFEFZCPXSZSSQI-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 154.2, ALogP -0.73, HBA 4, HBD 2, PSA 48.78, QED 0.45
Compound (SMILES): O=c1c(Cl)c(N2CCCCC2)cnn1-c1nc2ccccc2[nH]1
InChIKey: XLJIOWGHEOBBIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.79, ALogP 2.75, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): COc1cccc(F)c1C(=O)NC(=O)Nc1ccc2nc(C)oc2c1
InChIKey: JDAOPSSSJDAFQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.31, ALogP 3.25, HBA 5, HBD 2, PSA 93.46, QED 0.76
Compound (SMILES): Cc1occc1-c1nc(-c2ccccn2)no1
InChIKey: KDRWFTBQORSHMJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 227.22, ALogP 2.7, HBA 5, HBD 0, PSA 64.95, QED 0.67
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): Cl.c1ccc(N2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1
InChIKey: CNXUBVFHCOZPCR-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 385.47, ALogP 4.16, HBA 6, HBD 1, PSA 57.43, QED 0.56
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: RNOQQHRHOFZNBY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.3, ALogP 2.41, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: IAPHBOSWRVYHSF-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 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: XRRMBLGHXUZKKW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.92, ALogP 6.12, HBA 6, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MZWNMPVRUFGZKY-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 225.25, ALogP 2.4, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FBSDYUYEHKFKMC-MZNNHXJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 646.61, ALogP 5.63, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CTJZPELGYIEQAN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.3, ALogP 3.04, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: FYMNGHSBEWEEMA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.55, ALogP 2.86, HBA 8, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: VCXICXJQDSXXEZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9102 nM (pChEMBL 5.039999961853027)
Descriptors: MW 363.81, ALogP 3.45, HBA 6, HBD 1, PSA 89.75, QED 0.75