lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NCC(=O)c1ccc(C)c(C)c1
InChIKey: UDKPYDJRHUBNCH-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 269.34, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3cccs3)CC2)c1
InChIKey: GKNSCHHILAMXLP-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.6, ALogP 4.26, HBA 7, HBD 1, PSA 101.74, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: BRCJAMLWPTZSER-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 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N)c2ccccc2n1.Cl
InChIKey: BTGTVBXGRKSMSX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.75, ALogP 3.62, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: HGSCNPVHSJGFPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.32, ALogP 1.13, HBA 6, HBD 2, PSA 104, QED 0.74
Compound (SMILES): CCCCCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: PRNWBLHXIZNAER-RQZCQDPDSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.4, ALogP 3.85, HBA 4, HBD 0, PSA 53.33, QED 0.3
Compound (SMILES): Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: MWQOUSHKYPZGHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(c3ccc(F)cc3)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1
InChIKey: HXRXLNLWLDBYGV-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 505.58, ALogP 4.82, HBA 9, HBD 1, PSA 79.27, QED 0.35
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIKey: WECRAQBVMVLLQX-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 338.36, ALogP 2.94, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: ZORVKOINJWFODK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.87, ALogP 5.25, HBA 5, HBD 0, PSA 85.04, QED 0.4
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O
InChIKey: VEBSCVIZMXGCBF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIKey: NKYSCFSNEBARFK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.59, ALogP 3.54, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): CCOc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2SCC3)cc1.[Br-]
InChIKey: SALWEXOPHFTJNN-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1330 nM (pChEMBL 5.875999927520752)
Descriptors: MW 357.89, ALogP 4.59, HBA 3, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1
InChIKey: NCMHKURODCFHNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.53, ALogP 4.06, HBA 7, HBD 1, PSA 113.44, QED 0.47
Compound (SMILES): C[C@@H]1[C@H]2C=C[C@@H]1[C@@H](c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)[C@@H]2C(=O)O
InChIKey: BSAMRWOMXJWVCE-ACZDKQLMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): CCn1nc(NC(=O)C2CCCO2)c2cc3cc(C)ccc3nc21
InChIKey: UUCACCIPVDQBDV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KHDMUSJFRINSDC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.38, ALogP 4.97, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccc(F)cc1
InChIKey: RJZSFVIRPUSHIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.36, ALogP 2.93, HBA 5, HBD 1, PSA 65.26, QED 0.72
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: GYTTVZAIJDBNAT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.34, ALogP 4.59, HBA 5, HBD 2, PSA 71.25, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCCC3)c1
InChIKey: UIJKOGUYDHJYTM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.45, ALogP 3.35, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): N#Cc1c(-c2cc3c([nH]2)CCCC3)n[nH]c1N
InChIKey: MZMOBKSUANBELV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 227.27, ALogP 1.74, HBA 3, HBD 3, PSA 94.28, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: XDCAKOZUCQKAIB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 84.47, QED 0.77
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YYLALWXEJOYRET-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.38, ALogP 2.87, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)C(=O)N1
InChIKey: DHYWKROGVBRSQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.24, ALogP 1.54, HBA 5, HBD 3, PSA 108.64, QED 0.58
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: CWZWLADUNKKPBX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.47, ALogP 1.91, HBA 7, HBD 1, PSA 90.33, QED 0.63
Compound (SMILES): CCCCN(C)C(S)=Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: NBSROBPIGKGLNY-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 358.51, ALogP 3.77, HBA 4, HBD 1, PSA 50.49, QED 0.51
Compound (SMILES): COCCCN1C(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2C1=O
InChIKey: HHBVZZKJEUFGTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 2.58, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): Clc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIKey: BMKCCEUMCZXRNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.25, ALogP 5.64, HBA 3, HBD 0, PSA 27.05, QED 0.47
Compound (SMILES): CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1
InChIKey: HOUXYJOXPAQDMI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 3.35, HBA 5, HBD 1, PSA 62.53, QED 0.87
Compound (SMILES): O=C(c1cc(C2CC2)on1)N1CCN(c2ccccc2)CC1
InChIKey: YFWCMWPBMDJIHN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.36, ALogP 2.51, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): COc1ccc(C2CC(=O)Nc3sc(=N)c4c(N)c(C#N)c(N)nc4c32)cc1OC
InChIKey: DGBHQVQZJNSRNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.47, ALogP 2.3, HBA 9, HBD 4, PSA 160.13, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(O)c1
InChIKey: YQHNLAMQOBRQMD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.38, ALogP 2.76, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1
InChIKey: GOTFOTVSQWHRPI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 3.69, HBA 4, HBD 0, PSA 42.16, QED 0.74
Compound (SMILES): COc1cc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc(OC)c1OC
InChIKey: DPMRZNFQMHZCNZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.38, ALogP 1.14, HBA 6, HBD 3, PSA 123.19, QED 0.5
Compound (SMILES): CSc1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cs1
InChIKey: PGRMYXOPRVZRID-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 406.54, ALogP 4.53, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: ZMWXCFUGRBATKA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.86, ALogP 4.23, HBA 5, HBD 2, PSA 80.68, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C[S+]([O-])Cc3cccc(Cl)c3)o2)cc1
InChIKey: LHJNMZBMHBTYJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.92, ALogP 4.62, HBA 3, HBD 1, PSA 65.3, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: YNUYLNKTKAIKDC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.55, ALogP 3.47, HBA 9, HBD 1, PSA 98.48, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: SLAOLYSGSYNANU-STZFKDTASA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.52, ALogP 5.5, HBA 7, HBD 2, PSA 105.84, QED 0.26
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: ISZBVBPBUAPGAE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.58, ALogP 2.83, HBA 6, HBD 2, PSA 114.04, QED 0.46
Compound (SMILES): CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@H]32
InChIKey: RXPRRQLKFXBCSJ-CEWLAPEOSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2cccc(Br)c2)[nH]n1
InChIKey: YRNFJEFGEZOYPZ-UHFFFAOYSA-N
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.12, ALogP 2.73, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: WKWVXIAVUJAYDE-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 519.03, ALogP 5.29, HBA 5, HBD 3, PSA 92.35, QED 0.24
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2ccccn2)c2ccc(C)cc2)cc1
InChIKey: JYLXQQVVSIIMIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.42, ALogP 3.08, HBA 4, HBD 3, PSA 74.25, QED 0.62
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIKey: NROKVUYTNGRCJI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 489.94, ALogP 4.48, HBA 6, HBD 1, PSA 118.85, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc2ccccc2c1.O=C(O)C(=O)O
InChIKey: PQYVKPYTPJXWRF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.3, ALogP 2.78, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1
InChIKey: VNTYQUFMRKFLPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 367.41, ALogP 3.17, HBA 6, HBD 0, PSA 77.69, QED 0.64
Compound (SMILES): COc1ccc(C(c2ccccc2)c2ccc(C)o2)cc1OC
InChIKey: YKVUTPBYMRTZRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.38, ALogP 4.79, HBA 3, HBD 0, PSA 31.6, QED 0.68
Compound (SMILES): CN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIKey: QXXGOAVXLDVUSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.13, ALogP 2.5, HBA 6, HBD 0, PSA 93.64, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c1
InChIKey: KQLGPHLIABGMCD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.39, ALogP 2.92, HBA 8, HBD 1, PSA 98.35, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)CC1
InChIKey: HADMFWLDYHHYEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.55, ALogP 2.87, HBA 5, HBD 0, PSA 79.39, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1
InChIKey: LRLWRMHACCQKMC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.47, ALogP 6.58, HBA 5, HBD 2, PSA 72.48, QED 0.33
Compound (SMILES): Cc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1
InChIKey: UHIPOIZUICTQEI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 219.2, ALogP 0.51, HBA 4, HBD 1, PSA 82.06, QED 0.59
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1C
InChIKey: MIZCCFWQKMMYJK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.84, ALogP 4.08, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccccc2OC)ccc1OC
InChIKey: ZQBMLUUWOYTGMD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.46, ALogP 2.95, HBA 6, HBD 0, PSA 82.14, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ncccn1
InChIKey: KGFVHZKXNIFXQC-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 272.33, ALogP 1.91, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): COc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIKey: JPAWQFULSSSDRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 2.7, HBA 6, HBD 0, PSA 58.16, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: PQOHBKRUUVOGQJ-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 438.55, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2
InChIKey: ODQFTQVHXBQHCJ-YDZHTSKRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  81947 nM (pChEMBL 4.085999965667725)
Descriptors: MW 467.59, ALogP 4, HBA 6, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): O=C(Nc1cccc(/C=C/c2nc(O)c3ccccc3n2)c1)c1ccccc1Cl
InChIKey: ZFVMYLMXWQEJPL-OUKQBFOZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.85, ALogP 5.41, HBA 4, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): COc1ccc(OCCn2cc(C(=O)C3CCCCC3)c3ccccc32)cc1
InChIKey: XIHRWNIZFNVMNY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.48, ALogP 5.49, HBA 4, HBD 0, PSA 40.46, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)cc1
InChIKey: BWXNYBKKWHNHPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.42, ALogP 4.07, HBA 3, HBD 2, PSA 75.1, QED 0.68
Compound (SMILES): CN1CCc2nc(SCc3ccccc3Br)c(C#N)cc2C1
InChIKey: CLKZQJVBFYJDQJ-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 374.31, ALogP 4, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): CCc1sc(N(C(=O)Cc2ccccc2)c2cccc(F)c2)nc1-c1ccc(C)cc1
InChIKey: RLSRHGDVFBUUKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.55, ALogP 6.73, HBA 3, HBD 0, PSA 33.2, QED 0.34
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: VBPLXBPDWJLQFZ-ZHACJKMWSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 267.28, ALogP 2.93, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(C)n1.Cl
InChIKey: QEKZUMHTZNIOKM-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 357.23, ALogP 2.96, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1
InChIKey: STUVLABKSDEAAL-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 428.53, ALogP 3.54, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cccs1
InChIKey: BXAAUOBCGBLGIW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.31, ALogP 2.86, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIKey: MROJKWZHTDAGOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.39, ALogP 3.88, HBA 5, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): CC(=O)c1cnc(Nc2cccc(C)c2)s1
InChIKey: UHBXFYFYZKERCX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 232.31, ALogP 3.4, HBA 4, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIKey: JBXNZHSGLGZVPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.44, ALogP 4.3, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): CC(O)CCl
InChIKey: YYTSGNJTASLUOY-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 94.54, ALogP 0.61, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: NAEPNAFHUFJAQM-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 332.81, ALogP 3.67, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C)NC1=C(O)[C@@H](c3c[nH]c4ccc(COc5ccccc5)cc34)OC1=N2
InChIKey: HFWPWIIJNZNRER-AREMUKBSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.5, ALogP 6.36, HBA 5, HBD 3, PSA 78.87, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: MJPSIRZRJXAONJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.57, ALogP 1.56, HBA 9, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21
InChIKey: CJROJVIJLWJFTR-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 418.82, ALogP 3.93, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1OC
InChIKey: HDXAVFKPQQVMSC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.5, ALogP 2.62, HBA 7, HBD 1, PSA 91.56, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c(C)o1
InChIKey: KRRMZCKGZBNRMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.36, ALogP 2.99, HBA 4, HBD 1, PSA 54.71, QED 0.95
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CCc1ccccc1
InChIKey: USJUKEPNAZAKSG-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 268.32, ALogP 2.36, HBA 2, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: IEVGGDJLUWNUIY-SANMLTNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.52, ALogP 5, HBA 3, HBD 0, PSA 36.69, QED 0.62
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1
InChIKey: PQXLOSGSOGOANM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.66, ALogP 4.93, HBA 8, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIKey: ZOYKUCYGFBDBSQ-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 380.81, ALogP 5.47, HBA 3, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIKey: DPLPPLZBRXZILW-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 433.98, ALogP 4.69, HBA 4, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1
InChIKey: BCZJBACJUDIWJO-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 462.98, ALogP 5.43, HBA 7, HBD 1, PSA 77.52, QED 0.34
Compound (SMILES): NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: QZBDXUNKIMTHIY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.26, ALogP 2.64, HBA 4, HBD 1, PSA 82.01, QED 0.8
Compound (SMILES): Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UBKOWVOSSLUPDI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7738 nM (pChEMBL 5.111000061035156)
Descriptors: MW 348.4, ALogP 3.03, HBA 5, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: GFXHLWPVRYYPJB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): Cc1cc(C)c(C)c(OCCCCn2cnc3ccccc3c2=O)c1
InChIKey: IYAGTVNHSHBBGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.44, ALogP 4.18, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCOCC1
InChIKey: DLKBIJMWBYGBGH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.33, ALogP 3.27, HBA 5, HBD 0, PSA 51.66, QED 0.79