lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)/C=C/c1ccccc1
InChIKey: VZUOJCDNZHVDMT-NTEUORMPSA-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 438.53, ALogP 2.13, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3
InChIKey: OGAYRHSSFLMCEZ-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 = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.47, ALogP 2.91, HBA 6, HBD 1, PSA 106.28, QED 0.74
Compound (SMILES): N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: BHFBZJPNDBQWRW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.75, ALogP 4.21, HBA 7, HBD 1, PSA 118.15, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1OC
InChIKey: ZIFSHZQXURROHP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 503.58, ALogP 1.57, HBA 7, HBD 1, PSA 114.48, QED 0.55
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2
InChIKey: DTEWCMYGXOZQQX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.31, ALogP 3.73, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(C)=O)nn32)cc1
InChIKey: MUULXXRIODTBLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.41, ALogP 3.3, HBA 6, HBD 2, PSA 81.07, QED 0.75
Compound (SMILES): CC(N=C(S)NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JSDXAZIHPHAWBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.59, ALogP 3.19, HBA 3, HBD 2, PSA 36.86, QED 0.33
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N2CCN3CCCC3C2)cc1
InChIKey: JEXTZQCTSOIZIM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Nc2cccc(C)c2)CC1
InChIKey: ZHWRBXUKXPOCER-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.41, ALogP 3.36, HBA 3, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): Fc1ccc(OCCCn2ccnc2)cc1
InChIKey: NIEUWSDETHQKAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.25, ALogP 2.49, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1cc(=O)cc(C)n1-c1ccccc1N1CCOCC1
InChIKey: NSGCRTDMBVWGBH-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 284.36, ALogP 2.29, HBA 4, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
InChIKey: VCNJIYWLMVPTHX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.35, ALogP 0.9, HBA 8, HBD 2, PSA 123.31, QED 0.86
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1
InChIKey: OIYHQUKZPBANLR-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 337.4, ALogP 2.9, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: RDYVFULSJKYUAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.48, ALogP 2.2, HBA 7, HBD 0, PSA 90.21, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2CN3CCC2CC3)cc1
InChIKey: OCWRKTTWVBYXAQ-AWEZNQCLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.38, ALogP 1.79, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1
InChIKey: AVUWDIHWXWWRSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.38, ALogP 3.54, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl
InChIKey: AXBHPHPHZHAOAK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.37, ALogP 1.53, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): N#Cc1c(N)nc2c(c1N)CC(CCl)O2
InChIKey: OJDAHMOOXMJWFJ-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 224.65, ALogP 0.66, HBA 5, HBD 2, PSA 97.95, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCCc1ccccc1
InChIKey: SBNAAAHVGHNZKL-SAPNQHFASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.41, ALogP 2.38, HBA 5, HBD 1, PSA 78.5, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(CCC#N)n1
InChIKey: JLLCYNCQROAMOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.21, ALogP 3.43, HBA 5, HBD 1, PSA 79.94, QED 0.86
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCCC1
InChIKey: NQDSGCHYXIQWPV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.27, ALogP 1.45, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1
InChIKey: CXGLSFLQANIMIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.53, ALogP 2.75, HBA 7, HBD 1, PSA 102.24, QED 0.57
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NCc2cccnc2)c2ccccc2n1
InChIKey: VRVFQMXOTICYJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.44, ALogP 4.31, HBA 5, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CC(N)=O
InChIKey: RAADLIUQZXRFFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.43, ALogP -0.63, HBA 8, HBD 2, PSA 122.25, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)[nH]n1
InChIKey: LJLNHJSVMLXHAP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.6, ALogP 4.62, HBA 7, HBD 2, PSA 92.67, QED 0.26
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccc2c(c1)oc1ccccc12
InChIKey: CAUAVVKSMDXLGF-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.35, ALogP 4.33, HBA 5, HBD 1, PSA 69.93, QED 0.59
Compound (SMILES): COc1cccc([C@H](O)Cn2cc(-c3ccc(CON=C(C)C)cc3)nn2)c1
InChIKey: WGUILOMYWYTUBG-OAQYLSRUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.45, ALogP 3.6, HBA 7, HBD 1, PSA 81.76, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: XIHPNFJANOLIRS-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 328.37, ALogP 1.56, HBA 5, HBD 2, PSA 80.56, QED 0.9
Compound (SMILES): Fc1cccc(NC(=S)Nc2cccnc2)c1
InChIKey: GUWFMCXVCVJBRN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.3, ALogP 3.03, HBA 2, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: KSOJQLYTOFJIQA-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 542.66, ALogP 4.3, HBA 6, HBD 1, PSA 76.34, QED 0.3
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)Nc1ncccc1O
InChIKey: LTZFABSHHSBCRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 3.23, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1
InChIKey: GVXFPOQHKQCMNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 2.96, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): COc1cc2c(cc1NC(=O)CC1SC(N3CCCC3)=NC1=O)oc1ccccc12
InChIKey: FQDQUDXZLWXHFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.49, ALogP 4.02, HBA 6, HBD 1, PSA 84.14, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)c(Cl)c1
InChIKey: YNBMZWSTFLCGME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)o2)c1
InChIKey: QNSZLRKWVZJHRD-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 424.5, ALogP 3.12, HBA 6, HBD 1, PSA 83.22, QED 0.72
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1OC
InChIKey: OFXQRHQLKPQXPV-VZUCSPMQSA-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 340.38, ALogP 2.84, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): CC1CCN(CCCNC(=O)C2CCC(=O)N2C2CCCC2)CC1
InChIKey: MICGKERRNJCTCG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.49, ALogP 2.16, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): N=C(NNC(=O)Nc1ccccc1)c1ccccn1
InChIKey: QKWPOOOLYRSMDG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 1.73, HBA 3, HBD 4, PSA 89.9, QED 0.37
Compound (SMILES): CCSc1ccc(C(=N)NOC(=O)c2cccs2)cn1
InChIKey: XFKPGMSDPLVJEY-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 307.4, ALogP 2.94, HBA 6, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)cc1Cl
InChIKey: JIPQZURFQGYCCF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 555.08, ALogP 3.5, HBA 9, HBD 1, PSA 119.83, QED 0.47
Compound (SMILES): O=C(C1=C(O)c2ccccc2C1=O)c1ccccc1
InChIKey: XIMBCFNZNWNOEE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.25, ALogP 3.03, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: MOSLLIGQUOGIIZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.49, ALogP 3.04, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: RBYLPSAYGSXZIO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.31, ALogP 2.08, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: RBZIGQJSMCOHSS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.33, ALogP 2.62, HBA 4, HBD 0, PSA 42.16, QED 0.78
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1
InChIKey: NWROZMCHSWDPQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.34, ALogP 2.17, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCCC3=O
InChIKey: PZHYUMZMPMKXRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 271.32, ALogP 3.25, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1cccc(C)c1C
InChIKey: YLDYBISSIVATFO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 2.96, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3)sc2n1
InChIKey: CIECVGJTVMISLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.53, ALogP 5.77, HBA 5, HBD 1, PSA 71.58, QED 0.42
Compound (SMILES): CCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3Br)nc2s1
InChIKey: CLLXJVRDXHMTRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.3, ALogP 2.85, HBA 8, HBD 0, PSA 82.79, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1.[Br-]
InChIKey: SWIADBPGFBEWGU-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.44, ALogP 2.85, HBA 5, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cc1
InChIKey: RJLQJRFXAJFXIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.51, ALogP 2.97, HBA 6, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIKey: JOTFIWPTFIQSLQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.36, ALogP 3.08, HBA 4, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(NC(c1ccccc1)C(Cl)Cl)c1ccccc1
InChIKey: HDVBJGQOFYHRNZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.18, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)cc3)cc2)n1
InChIKey: GVEQZWALRIJMGY-QXMHVHEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.93, ALogP 4.36, HBA 6, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1OC
InChIKey: ZYCZFSABAQQIHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.47, ALogP 3.84, HBA 9, HBD 0, PSA 88.09, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccc(C)c2)cc1
InChIKey: ZEUZNEMSEREDCW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.41, ALogP 2.58, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): Sc1n[nH]c(-c2ccccc2Cl)n1
InChIKey: QYWRKNBGNJZYLS-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 = 16315 nM (pChEMBL 4.789999961853027)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: PZDLWEDZIGWMCN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.42, ALogP 3.84, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: ZFPYQAQZVFOUNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.65, ALogP 3.78, HBA 4, HBD 1, PSA 54.71, QED 0.87
Compound (SMILES): CCOc1ccc(N2C(=O)C3Sc4nc(O)sc4C(/C=C/c4ccccc4)C3C2=O)cc1
InChIKey: WFVXIJBRKAUYAT-MDWZMJQESA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9H2X9
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.57, ALogP 4.71, HBA 7, HBD 1, PSA 79.73, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1
InChIKey: XCXKSUYHVOJHPT-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 407.26, ALogP 3.77, HBA 5, HBD 0, PSA 64.84, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccccc4n3CC(=O)c3ccccc3)CC2)cc1
InChIKey: ZOAFZBYTZLLJRI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.52, ALogP 4.25, HBA 6, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): Cc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1
InChIKey: QGPGSBQJJPTHDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.52, ALogP 5.24, HBA 4, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O
InChIKey: CQNMENSJNOGNAU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.48, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CCn1ccc(C(=O)NC2=C(C#N)CCC2)n1
InChIKey: UXRZWQHCEIXAAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.27, ALogP 1.59, HBA 4, HBD 1, PSA 70.71, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1
InChIKey: BWIFKZCEAVBVKR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.51, ALogP 3, HBA 5, HBD 1, PSA 88.85, QED 0.67
Compound (SMILES): CC1CCc2c(sc3nnnc(O)c23)C1
InChIKey: VYAIMKYQYSEKME-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 221.28, ALogP 1.92, HBA 5, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(O)COCC2CCCO2)CC1
InChIKey: QJFWKAVKILNAAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.94, ALogP 2.22, HBA 6, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): Fc1ccc(Cn2nnnc2C(c2ccc(Cl)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: UHPBKULJGNJPLZ-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 477.95, ALogP 5.53, HBA 5, HBD 0, PSA 46.84, QED 0.37
Compound (SMILES): COC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: FQBOYUXNLGZBHN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.3, ALogP 1.93, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nn1
InChIKey: REWWDXNOQSKTDQ-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  10300.82 nM (pChEMBL 4.986999988555908)
Descriptors: MW 463.31, ALogP 3.3, HBA 6, HBD 2, PSA 110.28, QED 0.58
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12
InChIKey: PBCVMQLSFAMCKN-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 439.54, ALogP 2.49, HBA 7, HBD 1, PSA 97.19, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)c(C)c1
InChIKey: PXXXXDDFBWTLDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.85, ALogP 4.52, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): Cc1cc(C)n(C(=O)CCC(=O)NCc2ccccc2)n1
InChIKey: YHGQVBSXFPOXPE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.35, ALogP 2.24, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1N1CCCC1
InChIKey: LVPBIJNAMHEKDK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cn1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc(=O)n(C)c1=O
InChIKey: KXUJMMQOOIHITJ-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 430.42, ALogP 2.28, HBA 8, HBD 1, PSA 104.45, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: DXDYJYNATMSOPE-CMDGGOBGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.41, ALogP 3.11, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCC(N4CCCCC4)CC3)ccc2S/C1=C\c1ccccc1
InChIKey: XIWDABQQELXJPA-ULJHMMPZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 21246 nM (pChEMBL 4.670000076293945)
Descriptors: MW 447.6, ALogP 4.86, HBA 4, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1
InChIKey: JJOQQBQTIHXEGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.75, ALogP 6.38, HBA 6, HBD 1, PSA 80.91, QED 0.38
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1ccc(F)cc1
InChIKey: JVRQDKHSWASJEC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.56, ALogP 4.62, HBA 6, HBD 2, PSA 87.16, QED 0.46
Compound (SMILES): COCCNCCCOc1ccc(C)cc1Br
InChIKey: UCMJGCORGIOBER-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 302.21, ALogP 2.76, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cc1c(Cl)cccc1-n1c(S)nnc1-c1cccnc1
InChIKey: IRHGYRVEURMNEF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.79, ALogP 3.58, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2cccnc12
InChIKey: GBFQOBPPJULZSN-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 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc2c(S(=O)(=O)N3CCCCC3)cccc12
InChIKey: LVXLOVSJWVUIDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.37, ALogP 2.92, HBA 4, HBD 0, PSA 80.52, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2)c(OC)c1
InChIKey: ZFWYFGISHCEEPU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.31, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: ZBXKMWVNOQQKLF-OUKQBFOZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): Cc1ccc(CN2C(=O)C(O)(c3c(C)[nH]c4ccccc34)c3ccccc32)cc1
InChIKey: PBAUOFOXSCMFQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.46, ALogP 4.57, HBA 2, HBD 2, PSA 56.33, QED 0.55
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: AAHPIJMQJAZYTM-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 247.1, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cc(C(=O)O)oc(=O)c1
InChIKey: BZWWYZGKVNJUHN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 154.12, ALogP 0.65, HBA 3, HBD 1, PSA 67.51, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: JQQCPGZCUOFUEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495, ALogP 5.02, HBA 6, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): CCCCSc1nc2ccccc2[nH]1
InChIKey: DPLUNLDZRABSMS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 206.31, ALogP 3.46, HBA 2, HBD 1, PSA 28.68, QED 0.61