lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1
InChIKey: DYXJNQIFBVVGCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.34, ALogP 4.46, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(-c3ccccc3)nc2n1
InChIKey: YLTUXSYWFGFDAJ-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 349.83, ALogP 4.81, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2csc(-c3c(N)c(C(=O)c4ccc(Cl)cc4)n4ccccc34)n2)c1
InChIKey: HCOSXJQEILDPJZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.98, ALogP 6.21, HBA 7, HBD 1, PSA 78.85, QED 0.29
Compound (SMILES): COc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: XZCLTGDQNYHRBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.5, ALogP 4.49, HBA 6, HBD 0, PSA 77.69, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c(OC)c1
InChIKey: GBPXGDNWJBTCFS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.6, ALogP 3.54, HBA 8, HBD 1, PSA 94.4, QED 0.5
Compound (SMILES): CN1CCN(CC(O)c2ccccc2)CC1
InChIKey: IPLZBLLGRUFZGL-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 = 49736.1 nM (pChEMBL 4.300000190734863)
Descriptors: MW 220.32, ALogP 0.97, HBA 3, HBD 1, PSA 26.71, QED 0.82
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2cnc(O)nc2O)cc1
InChIKey: HJBPSWGVVZFORD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.27, ALogP 1.46, HBA 7, HBD 3, PSA 121.64, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21
InChIKey: DDZLKGDBURHLPO-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 499.93, ALogP 3.13, HBA 7, HBD 0, PSA 106.11, QED 0.5
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O
InChIKey: HGVBGXKHVJXJEX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.44, ALogP 3.79, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LUWBPWQLYNYAMT-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 429.54, ALogP 2.01, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CC(=O)N(C(C)=O)c1c(C#N)c(C)n(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: QNHFSFNKDDWYKO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.42, ALogP 3.79, HBA 5, HBD 0, PSA 83.17, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WSVRXRJXOLVXKN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.35, ALogP 3.09, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): NC(=S)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21
InChIKey: GAAVXFWCTHXPOI-IINYFYTJSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  8340 nM (pChEMBL 5.078999996185303)
Descriptors: MW 286.36, ALogP 2.38, HBA 3, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): O=C(O)Cc1sc(-c2cccnc2)nc1-c1ccc(Br)cc1
InChIKey: HAGYFDNSOBXZMZ-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 375.25, ALogP 4.26, HBA 4, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIKey: GHQCNOLFAOEAKH-DBYOASNMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.48, ALogP 0.44, HBA 8, HBD 0, PSA 130.33, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(Cl)c2)no1
InChIKey: HBINIEROSDFOOR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 269.66, ALogP 3.42, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): C=CCOc1ccc(CNc2nccs2)cc1OC
InChIKey: DGKQEOASFWXLIR-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 276.36, ALogP 3.33, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): c1nc(NCc2ccc3c(c2)OCO3)c2cc(-c3ccoc3)ccc2n1
InChIKey: NSNDFDGDMWBHFR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1ccc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc1
InChIKey: XRANTIFPBZNSTI-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 325.37, ALogP 3.28, HBA 5, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): O=C(CSc1ncnc2ccccc12)N1CCCC1
InChIKey: UYPTUOMSJQFFOD-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 273.36, ALogP 2.34, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): CC(CN(C)Cc1ccccc1)OC(=O)c1cccc(F)c1.Cl
InChIKey: FAADFLGUGWJUNM-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 301.36, ALogP 3.5, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCc1cccnc1
InChIKey: HUGGXBQHWLQPDW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.83, ALogP 2.29, HBA 3, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): CC(CN(C)Cc1ccccc1)OC(=O)c1ccc2c(c1)OCCO2.Cl
InChIKey: HGGFGAWTYJFHKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 3.14, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)nc2c(C)cccn12
InChIKey: LALYREKEVNEKCM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 2.13, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2ccccn2)CC1
InChIKey: ZQUPLUPDKNOOND-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.54, ALogP 2.79, HBA 6, HBD 0, PSA 75.21, QED 0.7
Compound (SMILES): CCc1cc(-c2[nH]nc(CCC(=O)O)c2-c2nc3ccccc3n2C)c(O)cc1O
InChIKey: VGOGVFHWIJPDAN-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.44, ALogP 3.62, HBA 6, HBD 4, PSA 124.26, QED 0.39
Compound (SMILES): COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1
InChIKey: GBFNMYNYULVKSU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.48, ALogP 1.6, HBA 9, HBD 2, PSA 143.62, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C[S+]([O-])CC(=O)NC1CCCCCC1
InChIKey: HUIPMSCANJJEDG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 3.74, HBA 4, HBD 1, PSA 78.19, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)cc2Br)c(OC)c1
InChIKey: RBUOVNHETDXZOW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 365.23, ALogP 4.42, HBA 3, HBD 2, PSA 59.59, QED 0.84
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO
InChIKey: AXXUPFFZUGADBD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 2, PSA 51.73, QED 0.61
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: XJHJHGBGORRXLE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.52, ALogP 1.5, HBA 10, HBD 1, PSA 109.38, QED 0.52
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc(OCC)c1
InChIKey: FICJLNSGCNUPBH-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 261.35, ALogP 2.82, HBA 5, HBD 1, PSA 39.94, QED 0.66
Compound (SMILES): Cn1cc(-c2nc3cnc(OCc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: UVWYGZNFWLZUNY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.48, ALogP 3.84, HBA 8, HBD 0, PSA 98.62, QED 0.4
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)CSc2ccccc2)cc1
InChIKey: VBFTXXHPIFTWFK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.38, ALogP 3.16, HBA 4, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4CO)ccc3C2=O)c(OC)c1
InChIKey: ZSIWRRRKOWLNIC-HNJRTNGCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.46, ALogP 2.68, HBA 7, HBD 1, PSA 94.53, QED 0.66
Compound (SMILES): c1ccc(-c2cnc(-c3ccccc3)nc2)cc1
InChIKey: HEYRZXKTUUUXKL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CN(N=O)C(=O)N[C@H]1C(O)C(O)C(CO)O[C@@H]1O
InChIKey: ZSJLQEPLLKMAKR-JOVCDLOVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.22, ALogP -2.89, HBA 8, HBD 5, PSA 151.92, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12
InChIKey: LUZJDXJSYYRPLF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.4, ALogP 5.09, HBA 4, HBD 2, PSA 80.57, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(-c2cc(Cl)ccc2O)[nH]n1
InChIKey: WWPSYSMSVZTOPY-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 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CCCCN(CC)CCNC(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIKey: VYJUGYWDSLSLLC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.52, ALogP 2.38, HBA 7, HBD 1, PSA 87.39, QED 0.71
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cnc(Cl)c(Br)c1
InChIKey: SFMMOEHTRIDDPD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.69, ALogP 3.64, HBA 3, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(Cl)cc34)CC2)c1
InChIKey: KVHJKDJSKPLFQJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.98, ALogP 4.92, HBA 5, HBD 0, PSA 58.56, QED 0.41
Compound (SMILES): COc1ccc(CC2(CO)CCN(S(=O)(=O)c3sccc3C)CC2)cc1
InChIKey: PSNMXKKVBPYKTK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.55, ALogP 3.07, HBA 5, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): CCN(CCCNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1
InChIKey: XITLIFCXHDVXQK-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 435.53, ALogP 1.85, HBA 6, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc(C(=O)NC)c1C
InChIKey: BOEDMJQTMFYUNI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.51, ALogP 2.24, HBA 9, HBD 3, PSA 163.69, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIKey: VXTFWKOWYOPUHZ-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 334.42, ALogP 3.47, HBA 5, HBD 2, PSA 59.07, QED 0.76
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: XXVLIZSZTOUQJL-FOWTUZBSSA-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 493.35, ALogP 5.6, HBA 6, HBD 1, PSA 92.96, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc1
InChIKey: NHMJILZSFPQACL-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 459.6, ALogP 2.54, HBA 6, HBD 1, PSA 106.4, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(C)nc2n1
InChIKey: DKWUYMOPCHILGF-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 257.27, ALogP 2.62, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc(CC)nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: KYCGQQJKEGYMGL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.58, ALogP 1.28, HBA 12, HBD 1, PSA 124.66, QED 0.32
Compound (SMILES): CC1=C(C(=O)c2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(S)=N1
InChIKey: DYYDPSPVXICAAE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.01, ALogP 6.28, HBA 5, HBD 2, PSA 59.28, QED 0.26
Compound (SMILES): Cc1c(C#N)c(NC(=O)CCl)n(Cc2cccs2)c1C
InChIKey: LIEMSBPQNKXNBW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7065 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.81, ALogP 3.26, HBA 4, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccn2)CC1
InChIKey: ZIUMWNGYYPFGRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.95, ALogP 1.72, HBA 6, HBD 0, PSA 83.05, QED 0.7
Compound (SMILES): COC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC
InChIKey: PIBDLFSMWIKWTO-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 348.42, ALogP 1.28, HBA 7, HBD 2, PSA 102.96, QED 0.41
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DGXUCFYCDUATRH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.47, ALogP 2.57, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): Oc1ccc(N2CCN(C(c3cccnc3)c3nnnn3Cc3ccccc3)CC2)cc1
InChIKey: WOQYOYMEAOIFKO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.51, ALogP 2.73, HBA 8, HBD 1, PSA 83.2, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCc1cccnc1
InChIKey: DLGXOKQNYPYKOE-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 365.39, ALogP 3.21, HBA 7, HBD 1, PSA 90.41, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)c(OC)c2)C1
InChIKey: VIPVAMSSKMRIBS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.3, ALogP 2.42, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1
InChIKey: AHVFQWPVTBXEJE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 429.45, ALogP 4.5, HBA 5, HBD 0, PSA 57.53, QED 0.45
Compound (SMILES): O=C(Oc1ccccc1F)c1nc(SCc2ccccc2F)ncc1Cl
InChIKey: QGBHSJQIUWBURV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.81, ALogP 4.92, HBA 5, HBD 0, PSA 52.08, QED 0.27
Compound (SMILES): Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIKey: ICMIXFPYWFUAAL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 227.19, ALogP 2.92, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): CCOc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12
InChIKey: YNGRZQSBFQKNQT-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 384.49, ALogP 5.01, HBA 7, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1
InChIKey: BJRCBDJLDDWJSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCc4ccccc43)cc2)n1
InChIKey: LIQZWGIOISEFMV-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 317.39, ALogP 3.69, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1ccc(C[C@H](O)CN2CCOCC2)cc1
InChIKey: HHRLBIOIDVVGOR-ZDUSSCGKSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 0.93, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): CCCCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N
InChIKey: QNWSBTZXLAFANE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.87, ALogP 3.78, HBA 5, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4ccc(F)cc4)C3=O)c(C)cc2c1
InChIKey: CPVONJSGORBXDB-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 349.41, ALogP 4.43, HBA 2, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccco1
InChIKey: JCKKETRTEJRKBI-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 410.22, ALogP 5.07, HBA 4, HBD 1, PSA 72.45, QED 0.51
Compound (SMILES): COc1cc(-n2cnnn2)ccc1S(=O)(=O)N1CCOCC1
InChIKey: AQLJSGBTDYAVKD-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 325.35, ALogP -0.31, HBA 8, HBD 0, PSA 99.44, QED 0.76
Compound (SMILES): CN(CCC1CCCCO1)C(=O)CCc1nnc(CCCCc2ccccc2)o1
InChIKey: PIBTVILFZPGVNC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.54, ALogP 3.99, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)C2
InChIKey: SKKCEUXMMAMHFH-JTRFBDOMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 515.65, ALogP 3.56, HBA 9, HBD 0, PSA 99.55, QED 0.14
Compound (SMILES): CC1=C(C)CC(C(=O)NC(C)CCc2ccccc2)C(C(=O)O)C1
InChIKey: JAECESZJDZEUAG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.44, ALogP 3.57, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC(c1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O
InChIKey: RPWYIIJBPSXZQV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.29, ALogP 3.19, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(F)cc1
InChIKey: QPDQVJJKNHZBDN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.43, ALogP 4.46, HBA 4, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): COCCNC(=O)C(c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIKey: VBRQMDYLXDGHGF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.52, ALogP 2.37, HBA 8, HBD 1, PSA 111.47, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: FQAZKQDIHLWWJG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 363.4, ALogP 1.61, HBA 5, HBD 2, PSA 118.41, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CCCN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
InChIKey: LVLMZIDKTOYYHO-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 451.91, ALogP 4.59, HBA 5, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)c(OC)c1)NCC2
InChIKey: LNZOVBHULKPQJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.45, ALogP 3.44, HBA 6, HBD 2, PSA 69.18, QED 0.77
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N(C(=O)c3ccccc3)C(C)C2)cc1
InChIKey: SBAKIPUQSZKOBH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.45, ALogP 5.55, HBA 2, HBD 0, PSA 32.67, QED 0.59
Compound (SMILES): CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(O)c23)CO1
InChIKey: HWFJGTNYMAUNSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.53, ALogP 4.61, HBA 7, HBD 1, PSA 72.31, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccccc1OC)cn2C
InChIKey: DSEITBNNGLUMTF-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 457.55, ALogP 2.51, HBA 6, HBD 1, PSA 97.71, QED 0.56
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCC(=O)O
InChIKey: AXDOBMHWCWLCJF-IOBVOHSESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 3.46, HBA 6, HBD 2, PSA 112.28, QED 0.67
Compound (SMILES): O=C(ONC1=NCCCCC1)c1ccc(Cl)cc1
InChIKey: LMEPYNNZHODNKD-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 266.73, ALogP 2.97, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C(=O)NCc1ccccc1
InChIKey: UHLKWXYRJITDCB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.4, ALogP 2.44, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)C3CCCCC3C2=O)cc1
InChIKey: SMEWVVFDGMACTD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.91, ALogP 3.76, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccco2)s1
InChIKey: YUPUZEBEHVVDHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.96, ALogP 3.63, HBA 8, HBD 1, PSA 106.34, QED 0.59
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NC1CCCC1
InChIKey: OSUXMJPRXMWAFW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.48, ALogP 2.94, HBA 6, HBD 2, PSA 83.98, QED 0.61