lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CCCCC1)N(Cc1nc(O)c2c3c(sc2n1)CCCC3)Cc1cccs1
InChIKey: CDODWQHAYWCATG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.62, ALogP 5.45, HBA 6, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): Cc1nn2c(CN(C(=O)c3ccco3)c3ccccc3)nnc2c2ccccc12
InChIKey: FWNITMUEKZWYPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 4.03, HBA 6, HBD 0, PSA 76.53, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc(SCc2ccc(C(=O)O)cc2)n[nH]1
InChIKey: OVNTYFIQXSCCBH-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP 3.47, HBA 5, HBD 2, PSA 88.1, QED 0.67
Compound (SMILES): COC(=O)C1=C(NC(=O)c2ccccc2[N+](=O)[O-])CCS1
InChIKey: UOSQXXIPTFSABV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.31, ALogP 1.85, HBA 6, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1
InChIKey: UFHHXODVLHXSSL-UHFFFAOYSA-N
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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.51, ALogP 3.58, HBA 6, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: FASAZEVYIUJMAE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.43, ALogP 3.54, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: OWYDGOUOYCEVMW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 449.53, ALogP 3.81, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccn2n1
InChIKey: ALJHBPJCAMPHTR-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 2.9, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1nnc(NC(=O)CSCc2cc(=O)c3ccccc3[nH]2)s1
InChIKey: ILKSMAFYONQIQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.44, ALogP 2.56, HBA 6, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2cccnc2)c1
InChIKey: NWLIKRICPBCIHL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 2.71, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): C=CCNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: HFEKMGSBRKRHBO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.44, ALogP 2.75, HBA 6, HBD 2, PSA 85.35, QED 0.51
Compound (SMILES): CCc1ccc(N2C(=O)CN(Cc3cccs3)C2=S)cc1
InChIKey: OOXXTTXGWVWSHQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.45, ALogP 3.44, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1
InChIKey: JVWXUQOXNQXSLR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 463.33, ALogP 5.38, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1
InChIKey: CLLAEYLNZBEXAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.51, ALogP 2.96, HBA 8, HBD 0, PSA 87.07, QED 0.46
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4ccc(C(=O)c5ccccc5)cc4n4cnnc34)CC2)c1
InChIKey: YJIUBPDXZQMZHS-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. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.56, ALogP 4.45, HBA 7, HBD 0, PSA 66.63, QED 0.37
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3n(CC(=O)O)c2nc1=O
InChIKey: IBSCUNBMGSFHGD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.27, ALogP 0.15, HBA 7, HBD 2, PSA 126.79, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VSICXIYNIOYJIX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.53, ALogP 1.12, HBA 6, HBD 4, PSA 178.52, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cnc(O)nc2O)cc1OC
InChIKey: ZYVUJDSZMJEOAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.33, ALogP 0.38, HBA 9, HBD 3, PSA 140.1, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1cccnc1
InChIKey: VSNOHPSYIOGHQU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.32, ALogP 1.91, HBA 4, HBD 3, PSA 74.25, QED 0.58
Compound (SMILES): COCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IKOKZITWPGSQRG-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 404.45, ALogP 0.91, HBA 9, HBD 1, PSA 108.21, QED 0.44
Compound (SMILES): COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12
InChIKey: YQBNJPACAUPNLV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.27, ALogP 3.67, HBA 4, HBD 0, PSA 52.58, QED 0.66
Compound (SMILES): CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O
InChIKey: ANLDJOUWQMHAAI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.36, ALogP 1.73, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CCN(CC)CCCNc1ncnc2ccccc12.Cl
InChIKey: WBTLNIJNJSFDTJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.37, ALogP 2.77, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
InChIKey: XFEARCQMKYYFAK-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 374.49, ALogP 3.56, HBA 4, HBD 0, PSA 60.23, QED 0.82
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1c1ncccc1[N+](=O)[O-]
InChIKey: BIWRJKPISBSCHS-BHNWBGBOSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.23, ALogP 0.9, HBA 5, HBD 1, PSA 96.57, QED 0.63
Compound (SMILES): CCc1ccccc1NC1=NCC(=O)N1Cc1ccc(OC)cc1.Cl
InChIKey: XQHGALGLHYCWDF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 3.07, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): C=CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: FYXVFSRQZRMWFC-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.46, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: HAEOVFBNCZMNII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.77, ALogP 2.99, HBA 5, HBD 1, PSA 90.7, QED 0.65
Compound (SMILES): CCn1c(SCC(=O)Nc2nncs2)nnc1C(C)NC(=O)c1ccccc1Br
InChIKey: DOMZOWJDIVVQNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.42, ALogP 3.13, HBA 9, HBD 2, PSA 114.69, QED 0.46
Compound (SMILES): COc1ccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc2c1.Cl
InChIKey: DIOHILNSWLBSTO-BXTVWIJMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.53, ALogP 3.97, HBA 6, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1
InChIKey: PTCFPQFBIUFIAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.5, ALogP 3.64, HBA 8, HBD 1, PSA 90.82, QED 0.66
Compound (SMILES): O=c1cc2n(c(=O)[nH]1)CCC1=C2CCCC1
InChIKey: HEMFQEGSSFEHBB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 1.27, HBA 3, HBD 1, PSA 54.86, QED 0.71
Compound (SMILES): CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIKey: FKXQLWWHTANTSJ-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 342.42, ALogP 3.56, HBA 6, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Cc1noc(C)c1C(=O)NCc1ccccc1
InChIKey: GIMCMADGNGMRAZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 230.27, ALogP 2.22, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccco2)CC1
InChIKey: ZCHXKLMDQNDSSR-MDZDMXLPSA-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 455.54, ALogP 4.09, HBA 6, HBD 1, PSA 105.65, QED 0.6
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12
InChIKey: FXGRDROLNVINQT-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 406.51, ALogP 3.67, HBA 5, HBD 1, PSA 74.13, QED 0.82
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc(OC)c1OC
InChIKey: LGOHZHJHPBHSLM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  35858 nM (pChEMBL 4.445000171661377)
Descriptors: MW 529.6, ALogP 3.67, HBA 11, HBD 2, PSA 137.7, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)c(OC)c1
InChIKey: PUGKJLMUTXMREW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 3.73, HBA 3, HBD 2, PSA 63.35, QED 0.74
Compound (SMILES): CCN1CCN(CCOc2cccc(Oc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: ZPYLAHBJAQAYQT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.44, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3OC)CC2)no1
InChIKey: VUFJATPDGALNBM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.44, ALogP 3.32, HBA 6, HBD 0, PSA 68.04, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC(C)(C)OC2
InChIKey: DXLQEGZBDUQZGB-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 373.47, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: XSIKFGDKXCLMMW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 12503.68 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.52, ALogP 3.86, HBA 10, HBD 1, PSA 125.77, QED 0.26
Compound (SMILES): CC1(C)CC(CC(=O)O)(c2ccc(F)cc2)CCO1
InChIKey: UHZWBWMYVNDOOX-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 266.31, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C1CCOCC1
InChIKey: BGMYMPAHDZYWJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.44, ALogP 2.03, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COC1(c2ccccc2)N=C(S)NN=C1c1ccccc1
InChIKey: DLZOPWMAVKTXDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 2.78, HBA 4, HBD 2, PSA 45.98, QED 0.86
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: KLNIVQJXNKLWIK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.52, ALogP 3.27, HBA 6, HBD 1, PSA 92.26, QED 0.76
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1O
InChIKey: JNZSQGFQTPSVAW-GHXNOFRVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 405.2, ALogP 3.35, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: QGQIHGFLEVJDPK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.85, ALogP 6.89, HBA 3, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): COc1cc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc(OC)c1OC
InChIKey: YCFAVEFIPXYTNW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.49, ALogP 4.71, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): COC(=O)C1C(c2ccccc2)C(C(=O)N2CCN(C)CC2)C1c1ccccc1
InChIKey: HZUPVYCEFDDLAF-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 392.5, ALogP 2.75, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2
InChIKey: INEISHAGJAJWBC-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 335.82, ALogP 1.97, HBA 5, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2sc(C)c(C)c12
InChIKey: MDRQTBXPLTZILM-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 309.46, ALogP 3.27, HBA 5, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CC(Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: VUCVXLGNJBDFMR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.4, ALogP 6.38, HBA 6, HBD 0, PSA 73.31, QED 0.29
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(COCC(F)(F)C(F)F)cc1
InChIKey: NWELHOQLZPPZGR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.32, ALogP 3.01, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21
InChIKey: KDWMZAMPEFFRTM-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.3, ALogP 3.24, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CCc1sc(NC(=O)CN2CCOCC2)nc1-c1ccccc1
InChIKey: BYQFDCCTQNGKCH-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 331.44, ALogP 2.64, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCOC(=O)c1cnc(SCc2cccc(C)c2)nc1N
InChIKey: BLDAULFEUGVSEN-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.39, ALogP 2.84, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: QMIQZQKVYNHIMN-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 542.59, ALogP 4.41, HBA 8, HBD 0, PSA 90.68, QED 0.32
Compound (SMILES): O=C(CCC1CCCCC1)NCc1cccs1
InChIKey: OTEFSTREWPUWLO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 251.39, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: HIKSDBXOPYKUQF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: DFXTTWUPWMTEDG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 477, ALogP 6.11, HBA 5, HBD 0, PSA 53.35, QED 0.29
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NTHHGWYJWMQMIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 2.28, HBA 6, HBD 0, PSA 61.8, QED 0.65
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1ccc(C)cn1)C(F)(F)F
InChIKey: NLHBGCHKKKDCBD-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 305.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIKey: SBDZZIABPNORKU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.52, ALogP 3.19, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): COC(=O)CCSCC(=O)Nc1nnc(C)s1
InChIKey: VOVSGYBOYDCYQN-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 275.36, ALogP 1.08, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: OHSCKUZLJMLENR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.36, ALogP 2.87, HBA 5, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CC(=O)N1CCCC1c1nc2ccccc2n1Cc1cccc(C)c1
InChIKey: SAEIXKHIYAXZFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 4.08, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc(Br)cc2)cc1
InChIKey: WFKARQGQMJWJHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.24, ALogP 4.79, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CN(C)C=O.N#Cc1ccccc1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: RQGZPTKWYIYFJX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.42
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)cc1
InChIKey: RCAXOPGKGAPBCK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.55, ALogP 3.04, HBA 6, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: CZGJRTDMBLVGDE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.55, ALogP 3.38, HBA 6, HBD 1, PSA 91.84, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)O)s2)cn1
InChIKey: LIUNTKAXHWHUDL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.25, ALogP 2.09, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1)OCC(=O)N2
InChIKey: KJBYLADNRYWSIC-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 402.35, ALogP 3.03, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: CQRPGYLNVZZTCK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 499.45, ALogP 4.44, HBA 5, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1
InChIKey: SXUBNRPBRXDJNF-ZHACJKMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 2.93, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): C[C@]1(C(=O)NCCc2c[nH]c3ccccc23)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIKey: GARAYVIASXFONQ-SETSBSEESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.58, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.38
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: QPEVWFZMQWGXMM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.35, ALogP 3.07, HBA 5, HBD 1, PSA 100.75, QED 0.68
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3cccc(OC)c3)c(N)c12
InChIKey: VBDPUHIZOMAOEN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 357.44, ALogP 3.59, HBA 6, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1
InChIKey: GVXKPLWVYHDZKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.37, ALogP 3.43, HBA 4, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: UNDFZBNKRLKXPJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.61, ALogP 4.68, HBA 6, HBD 1, PSA 103.16, QED 0.43
Compound (SMILES): COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: DTZUIWHTGYEYTH-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 399.44, ALogP 3.63, HBA 6, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIKey: XYFHVICNNAEWDC-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 357.38, ALogP 2.99, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3nc(-c4ccc(F)cc4)ns3)c(C)c2c1
InChIKey: ZTGFCYZOAJZHLZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.43, ALogP 5.21, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): CS(=O)(=O)n1nc(OC(=O)c2cccc3ccccc23)cc1N
InChIKey: RFTJCFGMMZXUCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.35, ALogP 1.65, HBA 7, HBD 1, PSA 104.28, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12
InChIKey: IYECSNOPLWSURQ-SHTZXODSSA-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 387.43, ALogP 2.8, HBA 5, HBD 2, PSA 105.84, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: OVGBFDKCULBUJC-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 1.68, HBA 5, HBD 2, PSA 93.73, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: PQUVWDVMMHAREW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 1.94, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCc2ccccc2C1
InChIKey: QJBLCFSCBCSNNR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.36, ALogP 0.89, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): Cc1cc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIKey: HTENBYCZJPUMAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.59, ALogP 4.27, HBA 4, HBD 0, PSA 52.08, QED 0.77
Compound (SMILES): C/C=C/c1ccc(OCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)c(OC)c1
InChIKey: QPFFYMQSRLDWGN-SNAWJCMRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 424.52, ALogP 5.36, HBA 7, HBD 1, PSA 69.68, QED 0.47
Compound (SMILES): N=C(NOC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1cccc(C(F)(F)F)c1
InChIKey: LRCUSMTXPLZGKH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.37, ALogP 4.62, HBA 5, HBD 2, PSA 84.18, QED 0.25