lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2nc(C3CCCCC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C
InChIKey: KNTFWVDUNXYYJT-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of wild type recombinant Atg4B (unknown origin) expressed in Escherichia coli BL21 DE3 using N-terminal His6-tagged LC3B-PLA2 as substrate after 60 mins by NBD-C6-HPC dye-based fluorescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 466.63, ALogP 5.43, HBA 6, HBD 1, PSA 75.19, QED 0.41
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2Cl)ccc1F
InChIKey: WQEUMLSSABQKGP-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 432.9, ALogP 4.95, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2=NCCS2)oc2ccccc12
InChIKey: TXQDHEIXMMNOAS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.32, ALogP 2.57, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1ccccc1
InChIKey: ISHIIOXYAYRKQF-CCEZHUSRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.54, ALogP 4.77, HBA 4, HBD 1, PSA 45.47, QED 0.46
Compound (SMILES): N#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(Cl)cc1
InChIKey: PKSICNCDUOITAL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.77, ALogP 3.4, HBA 5, HBD 2, PSA 79.66, QED 0.72
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c21
InChIKey: QAVQAMKPPPJUMK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3nc4ccccc4[nH]3)C2)cc1
InChIKey: SMNBPDOERUHGEL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.49, ALogP 2.58, HBA 6, HBD 1, PSA 83.05, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: JPJTXLMEYXEHES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.2, ALogP -0.27, HBA 7, HBD 3, PSA 142.8, QED 0.51
Compound (SMILES): Cc1ccccc1NC(S)=NNC(=O)c1csc2c1CCC(C)C2
InChIKey: WYGLDQSIGUKXSP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.52, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CC(Sc1nc(NCc2ccccc2)nc(N(C)C)n1)C(=O)Nc1ccccc1
InChIKey: XCLLLKLWRRBCEG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.53, ALogP 3.67, HBA 7, HBD 2, PSA 83.04, QED 0.55
Compound (SMILES): CC(=O)c1ccc2noc(-c3cccc(C)c3)c2c1
InChIKey: ZLHMKRNGPZHAOX-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 251.28, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): COC(=O)c1cc(C)nc(Sc2ccccc2N)n1
InChIKey: QAUJLCZVDJWYBL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.33, ALogP 2.31, HBA 6, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)c1
InChIKey: XQUUEDZHVNSTCV-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 538.03, ALogP 5.39, HBA 7, HBD 1, PSA 101.32, QED 0.35
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: GJEVGXLHIGZEJB-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 343.41, ALogP 2.86, HBA 6, HBD 2, PSA 87.05, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCC3)cc1C
InChIKey: PSXXAJCPMIFXQG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.3, ALogP 3.03, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCC1
InChIKey: ONMIHPNJBIOSQF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 451.46, ALogP 2.47, HBA 8, HBD 1, PSA 149.06, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccc(Cl)cc2)cc1
InChIKey: OKYLPGGTLCEBKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.92, ALogP 3.73, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCCCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: NQUPVPHSIRRVMC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 2.55, HBA 7, HBD 0, PSA 98.82, QED 0.74
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: JDBNSLDWJWJVSZ-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 319.32, ALogP 3.89, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc3ccccc3c2)OC12CCCC2
InChIKey: APYHFBAFQUJBOJ-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 294.35, ALogP 3.65, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: REEXVPIVQWLERM-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 = 706.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.51, ALogP 4.26, HBA 6, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1
InChIKey: HZWLCERKQSGFRA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.48, ALogP 4.53, HBA 7, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): COCCNCCCCSc1ccc(Cl)cc1
InChIKey: ZNGHYOJDCQAVFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 273.83, ALogP 3.45, HBA 3, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): CC(C)c1ccc(Nc2ncccc2C(=O)O)cc1
InChIKey: DCLXMHUTJZKNCY-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 3.65, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)c4ccc(Cl)cc4)noc3C)cs2)cs1
InChIKey: KMQYFMPYCQFSKO-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 459.94, ALogP 4.27, HBA 8, HBD 2, PSA 110.01, QED 0.44
Compound (SMILES): O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1c(Cl)cccc1Cl
InChIKey: FFEWWONGQAZICU-KRWDZBQOSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.37, ALogP 4.58, HBA 5, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): CC1=CC2(O)OCCN(CCO)C2=CC1=O
InChIKey: YXMHFHWBMRABDD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.24, ALogP -0.59, HBA 5, HBD 2, PSA 70, QED 0.66
Compound (SMILES): CC(C)CNC(=O)CC(c1ccccc1)c1c(O)ccc2ccccc12
InChIKey: AGSRGDSSSTYNSQ-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 347.46, ALogP 4.84, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CC(=O)N=Nc1[nH]c(N)c2ccccc12
InChIKey: BWCZULKQDWRIKN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 202.22, ALogP 2.38, HBA 3, HBD 2, PSA 83.6, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Br)o1
InChIKey: NHCOEADUQSJZRB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.2, ALogP 4.15, HBA 5, HBD 2, PSA 93.71, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N(C)C)sc1-c1ccccc1
InChIKey: IEFVJIRGOQHYME-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.35, ALogP 3.43, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=S1(=O)c2ccccc2N(Cc2cccc(Cl)c2)c2ccccc21
InChIKey: WCSSLMYJENCAMG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.85, ALogP 4.82, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): COc1ccccc1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: GKZCPZWORPNLBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.51, ALogP 4.12, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): COc1cc(CNn2cnnc2)ccc1OCC(=O)NC1CCCCC1
InChIKey: YVLGDTYDTAZMEF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.43, ALogP 1.86, HBA 7, HBD 2, PSA 90.3, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(F)c(F)c1
InChIKey: RXLYSKWBMDFPJL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.26, ALogP 3.62, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: HTEMDPJOFSWYHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.5, ALogP 2.16, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: ZZJYIKPMDIWRSN-OTNCWRBYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC(C)CCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
InChIKey: DFJPGXRYMDUTBY-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 382.46, ALogP 3.55, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: NGDPXEHUKKXCFE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.52, ALogP 2.72, HBA 7, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCCCC1C
InChIKey: FSEOGMYESAMAFH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.85, ALogP 3.42, HBA 4, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1
InChIKey: SIIFRQNDKUTRHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 5.4, HBA 4, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21
InChIKey: LDYFIFVFXZCNQE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.35, ALogP 3.77, HBA 5, HBD 0, PSA 49.17, QED 0.58
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)C3CCOC3)no2)cc(C)c1Cl
InChIKey: PJVKBGLLIZXRBB-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 364.83, ALogP 3.38, HBA 5, HBD 0, PSA 64.8, QED 0.81
Compound (SMILES): CC(=O)/C=C/c1ccc(C)o1
InChIKey: FKNBELIGEMXLJS-HWKANZROSA-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 150.18, ALogP 2.19, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1
InChIKey: KLKDJCSOJQMCRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.43, ALogP 2.02, HBA 7, HBD 0, PSA 122.48, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIKey: SHPZIEQHGYLJJQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4910 nM (pChEMBL 5.309000015258789)
Descriptors: MW 442.79, ALogP 3.28, HBA 8, HBD 0, PSA 99.09, QED 0.44
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c21
InChIKey: ADWCCLJGYTUMGN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 39322 nM (pChEMBL 4.409999847412109)
Descriptors: MW 382.42, ALogP 1.25, HBA 7, HBD 0, PSA 78.59, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3c2c1
InChIKey: LKWBUAPDRQILMJ-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 432.55, ALogP 4.49, HBA 5, HBD 1, PSA 62.55, QED 0.37
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2ccc(O)cc2)C(C#N)=C(N)O3)cc1
InChIKey: OBQDGSURWPOOEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 3.4, HBA 6, HBD 3, PSA 117.18, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1
InChIKey: DDEZSCOGXYTSKY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.41, ALogP 1.71, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCc2ccncc2)cc1
InChIKey: JWIQRHJOQFUKQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.33, ALogP 2.89, HBA 4, HBD 2, PSA 80.42, QED 0.3
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3cccc(C#N)c3)n2)cn1
InChIKey: HSYHJFUKMPMLEU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): O=C(CCC1CCCCC1)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1
InChIKey: OGLZKBWPPQZTAO-IZZNHLLZSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 504.68, ALogP 4.08, HBA 6, HBD 3, PSA 88.4, QED 0.45
Compound (SMILES): CCCC(=O)NC(Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIKey: SAOOBNDBUGRMBS-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.5, ALogP 4.98, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1
InChIKey: NITXILIYZADBDB-GOSISDBHSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  27300 nM (pChEMBL 4.564000129699707)
Descriptors: MW 329.49, ALogP 3.68, HBA 4, HBD 2, PSA 61.85, QED 0.75
Compound (SMILES): CNc1ccnc(-c2ccccc2OC)n1
InChIKey: MRWJOYWTJBFRRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.26, ALogP 2.19, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): Cc1nc(SCC(=O)NCCc2ccc(Cl)cc2)nc(C)c1C
InChIKey: YMYNOOCKLWYCPC-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.89, ALogP 3.51, HBA 4, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): C=CCN1C(=O)CS/C1=C(\C#N)S(=O)(=O)c1ccc(C)cc1
InChIKey: NCHFFRCWZFBQAO-FYWRMAATSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.42, ALogP 2.22, HBA 5, HBD 0, PSA 78.24, QED 0.62
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MJSDISMBTXUMMO-ZZUNMJNSSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 662.76, ALogP 5.63, HBA 6, HBD 1, PSA 96.87, QED 0.21
Compound (SMILES): O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1cccs1
InChIKey: NHFRDETWUNEHQO-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 320.38, ALogP 3.71, HBA 5, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): COCCCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3
InChIKey: IBYJGZVBJORLLO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.56, ALogP 2.98, HBA 8, HBD 1, PSA 86.36, QED 0.32
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c1
InChIKey: MLJROVCBLVCPBL-IZZDOVSWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4856.32 nM (pChEMBL 5.309999942779541)
Descriptors: MW 336.46, ALogP 4.8, HBA 4, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)c1cccn(Cc2ccccc2)c1=O
InChIKey: HKQKEVKDMJHGAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.34, ALogP 2.54, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: BTTYRSLYWOVRLR-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.54, ALogP 4.28, HBA 9, HBD 1, PSA 96.09, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1ccc2cc(O)ccc2c1
InChIKey: MJKZGSBXCWNUHV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.28, ALogP 3.78, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CSCCC1NC2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: MMUQSQNTUYTBPE-NHUHVJRWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.96, ALogP 2.76, HBA 5, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1nc(N(C)C)c2ccccc2n1
InChIKey: FSMAKERAPJXUKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 268.32, ALogP 2.97, HBA 5, HBD 0, PSA 55.05, QED 0.71
Compound (SMILES): Br.FC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIKey: GKSDHMMSGZGONI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.43, ALogP 4.32, HBA 6, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): Cc1cc(SC(NC=O)C(Cl)(Cl)Cl)ncn1
InChIKey: WVBNXKFXDRDCSO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.6, ALogP 2.32, HBA 4, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1
InChIKey: GYRJAGZNHUUCQS-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 332.43, ALogP 1.91, HBA 6, HBD 1, PSA 57.7, QED 0.91
Compound (SMILES): CC(C)c1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-]
InChIKey: JDFJBDUWEXPXPG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.41, ALogP 3, HBA 7, HBD 2, PSA 141.36, QED 0.6
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KTYDASGRMVDRBQ-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 551.59, ALogP 3.9, HBA 6, HBD 3, PSA 132.88, QED 0.38
Compound (SMILES): O=C1CCCN1CCC12CC3CC(CC(C3)C1)C2
InChIKey: JYJXTPGONVMPHK-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 247.38, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCOc1ccc2nc(N3CCCCCC3)sc2c1
InChIKey: YVPYWJKFZCAVKI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.4, ALogP 4.08, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1O
InChIKey: VGXFNTQGJFDINW-VQHVLOKHSA-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 367.4, ALogP 2.54, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): CCN(CC)C1=CC(=O)OC12CCCCC2
InChIKey: GWOLDRQRIICLKR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Cc1cc(C)n2nc(SCC3COc4ccccc4O3)nc2n1
InChIKey: VHTMJMDBNCHGKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 328.4, ALogP 2.67, HBA 7, HBD 0, PSA 61.54, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccco1
InChIKey: FWBYQOZCKOZSHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.86, ALogP 4.61, HBA 6, HBD 0, PSA 65.1, QED 0.28
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccco1
InChIKey: AYHZVWUWVIQELT-MDZDMXLPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.36, ALogP 2.6, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): C=CCSc1nc(-c2ccc(OCCC)cc2)n[nH]1
InChIKey: PFMDTCRDAVZCOU-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 275.38, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=S)N(C)C1c1cccc(Br)c1
InChIKey: DNJUXOPNCQFQMI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 369.28, ALogP 3.1, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)cc1
InChIKey: VSOMJJOPDUKDHW-QINSGFPZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.41, ALogP 4.51, HBA 5, HBD 2, PSA 112.56, QED 0.46
Compound (SMILES): O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccccc1
InChIKey: JDZHSXFGYYMWBP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.48, ALogP 3.05, HBA 7, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)CC32)cc1
InChIKey: GFIZBGUBQNMXKW-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 384.53, ALogP 5.11, HBA 4, HBD 1, PSA 97.39, QED 0.72
Compound (SMILES): CN(CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1ccccn1
InChIKey: BMJGZYVMFUVWKE-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 366.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccc(F)cc2)c1
InChIKey: ABKONMXONQQXKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.27, ALogP 3, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1cc(C)oc1C)c1ccccc1
InChIKey: ARFQPWBTZDLRGW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.44, ALogP 4.83, HBA 5, HBD 1, PSA 77.77, QED 0.58
Compound (SMILES): CCC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnnn21
InChIKey: IYSGUMXLGINQIO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.44, ALogP 3.23, HBA 6, HBD 0, PSA 65.08, QED 0.55
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)Cc1cccc2ccccc12
InChIKey: QVKZNVQIFVKDKW-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 324.45, ALogP 3.46, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCc1c(C)sc2nc(C(C)C)nc(SCC(=O)N3CCc4ccccc4C3)c12
InChIKey: MIJYBGHVGUBSFL-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 425.62, ALogP 5.36, HBA 5, HBD 0, PSA 46.09, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1
InChIKey: UMOXZQXHVDBEIL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 1.87, HBA 4, HBD 1, PSA 77.57, QED 0.39
Compound (SMILES): O=c1c(-c2ccccc2)nc(-c2ccccc2)cn1O
InChIKey: GGLNFNVHMLTOJY-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 264.28, ALogP 2.81, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: DJXJAJJSLAJSTB-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.35, ALogP 4.77, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CN1C2CCC1/C(=C\c1ccccc1)C(=O)/C2=C\c1ccccc1
InChIKey: UYTWVEVNIDBOOP-KPNKYRRCSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.42, ALogP 4.2, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: VTPWNIMAZVLPPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.93, ALogP 3.59, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1
InChIKey: CAGKUPBBGYWKDZ-PKOBYXMFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.46, ALogP 2.45, HBA 7, HBD 1, PSA 119.09, QED 0.84