lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ncc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1
InChIKey: FIEIAFICELKSOR-CLTKARDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.29, ALogP 0.29, HBA 6, HBD 1, PSA 92.26, QED 0.36
Compound (SMILES): Cc1cnc(NC(=O)c2c(-c3ccccc3)noc2C)s1
InChIKey: QDXQWSFLBXPZNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 3.67, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1
InChIKey: AUNNRIKJKOIERR-CSKARUKUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.54, HBA 4, HBD 0, PSA 48.03, QED 0.68
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccc(Cl)cc4)[C@@H]3C1CC2
InChIKey: VQFVQSKBUXDLQC-OTQHQDGKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.86, ALogP 3.23, HBA 5, HBD 1, PSA 100.63, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N1CCC(N2CCCCC2)CC1
InChIKey: ZYXFXZKHMBWSDT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.51, ALogP 3.34, HBA 4, HBD 1, PSA 45.14, QED 0.39
Compound (SMILES): Cc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2cccs2)cc1
InChIKey: ARKXTRMNUJHCDC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 3.86, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CSc1nc(O)c2c(n1)N=C1CCCC(O)=C1C2c1cccs1
InChIKey: HWHDKKWQNIKUFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.45, ALogP 4.18, HBA 7, HBD 2, PSA 78.6, QED 0.63
Compound (SMILES): CC(=O)c1c(C)nn(C(=O)c2cccs2)c1C
InChIKey: XLSZSMPHMZYMTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.31, ALogP 2.45, HBA 5, HBD 0, PSA 51.96, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccco3)c(C)o2)cc1OC
InChIKey: GORJDXMSMOJVJE-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 418.47, ALogP 2.83, HBA 7, HBD 1, PSA 109.79, QED 0.53
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C.[Cl-]
InChIKey: MGMPGBFRHGFNFB-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.36, ALogP 4.15, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2
InChIKey: YSYHHDIBHHSZOH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.55, ALogP 4.56, HBA 7, HBD 1, PSA 83.01, QED 0.75
Compound (SMILES): CN(C)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: WSYSENVXZMRALD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.86, ALogP 4.42, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1CC(c2ccc(S(=O)(=O)NCc3ccncc3)cc2)CN1
InChIKey: PQXSODISIFCUTF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.4, ALogP 1.16, HBA 4, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: SFQBCXDKLOSPBV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 525.61, ALogP 3.73, HBA 7, HBD 3, PSA 140.64, QED 0.41
Compound (SMILES): COc1ccc(OC)c(C2CCCN2)c1
InChIKey: FTALIAQQGBEXRF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 207.27, ALogP 2.13, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COC(=O)COc2ccccc2OC)CC1
InChIKey: SSTRAPPIEXAVAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.41, ALogP 1.42, HBA 7, HBD 0, PSA 91.37, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1
InChIKey: OPFUJVVBZHYYPQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.27, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C1=COCCO1
InChIKey: NAKFBMVNZZETQD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.28, ALogP 1.92, HBA 5, HBD 2, PSA 89.65, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1
InChIKey: RPXUXCFXWGEKGU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.44, ALogP 4.93, HBA 4, HBD 3, PSA 47.53, QED 0.63
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nc(O)c3ccccc3n2)cc1C
InChIKey: WMWSFOASAIKFNV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.43, ALogP 4.24, HBA 5, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)s1
InChIKey: YPCCHYCMMPOISV-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 414.56, ALogP 2.98, HBA 8, HBD 1, PSA 74.25, QED 0.67
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIKey: IMMWRWXVPJIGCK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 2.89, HBA 7, HBD 1, PSA 102.43, QED 0.63
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NC1CCCC1
InChIKey: RDFGDDMEGODUQK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.45, ALogP 2.65, HBA 6, HBD 1, PSA 68.92, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc[nH]n2)cc1
InChIKey: HNHGHIMODTWYLI-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 383.43, ALogP 2.8, HBA 6, HBD 3, PSA 109, QED 0.54
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC1CCCCC1
InChIKey: VGLZUUWFHXIYSW-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 312.75, ALogP 3.08, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)cc1
InChIKey: USKFOKVRXJFZHT-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 353.42, ALogP 3.92, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: DDYTYEWYXWYZAB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.4, ALogP 3.2, HBA 6, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): CCOC(=O)CSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: KSHFPOHZDTUOAV-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 345.85, ALogP 5.14, HBA 3, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIKey: LYQZYWBLYMFILN-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 412.88, ALogP 3.79, HBA 7, HBD 1, PSA 103.16, QED 0.77
Compound (SMILES): O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccc(F)cc1
InChIKey: MLRYQWYDWNVGHE-BKUYFWCQSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 489.46, ALogP 3.63, HBA 5, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIKey: QFYXUBCJTJSYJV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.82, ALogP 2.61, HBA 6, HBD 1, PSA 82.45, QED 0.72
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCN(c5ccccc5F)CC4)cc3cc2c1
InChIKey: VLBBOSIYTZYYDG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.43, ALogP 4.09, HBA 5, HBD 0, PSA 58.81, QED 0.51
Compound (SMILES): CC(C)CCOc1cccc(OCC(=O)Nc2ccncc2)c1
InChIKey: DSDCOHBWUUJUSR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.39, ALogP 3.52, HBA 4, HBD 1, PSA 60.45, QED 0.81
Compound (SMILES): CCN=C(S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC
InChIKey: OKVHGTZAJHLPKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 3.27, HBA 5, HBD 3, PSA 85.09, QED 0.42
Compound (SMILES): Nc1nc(Br)c2c(F)cccc2c1-c1ccc(F)cc1
InChIKey: XOKMVGNSLZHCLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.15, ALogP 4.52, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): O=C(CCN1CCCCC1)Nn1c(=S)[nH]c2ccccc2c1=O
InChIKey: QZYKDEWJBZKWJS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.43, ALogP 2.01, HBA 5, HBD 2, PSA 70.13, QED 0.84
Compound (SMILES): CCOC(=O)CCC(NC(=O)CCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIKey: WNSDEFFLVHMYBI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 502.56, ALogP 0.94, HBA 10, HBD 2, PSA 163.4, QED 0.2
Compound (SMILES): O=C(NS(=O)(=O)Oc1ccc(Cl)cc1)OC[C@@H]1CCCN2CCCC[C@H]12
InChIKey: MZLRSFBNYSKEPU-XJKSGUPXSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.9, ALogP 2.95, HBA 6, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)Cn1c(=O)oc2ccccc21
InChIKey: QOWPFMZHCNFRSI-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 306.32, ALogP 3.27, HBA 4, HBD 1, PSA 68, QED 0.59
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: BBCANISUVWZIAE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.36, ALogP 3.82, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1cccs1
InChIKey: ZKISZJOBNSQVAZ-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 455.58, ALogP 1.91, HBA 8, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1
InChIKey: IFFRMTJEAVUVNH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 489.62, ALogP 3.13, HBA 8, HBD 0, PSA 79.62, QED 0.56
Compound (SMILES): CN(CC(=O)ONC(=N)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIKey: DGNBJYUGRWTFRE-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 392.39, ALogP 1.29, HBA 7, HBD 2, PSA 142.7, QED 0.33
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(-c3ccccc3)nn2c1O
InChIKey: MDQIMUXOLCEQCN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.44, ALogP 4.18, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): CC(C)C1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O
InChIKey: PEJXTNSZQSNIAU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.41, ALogP 2.73, HBA 6, HBD 0, PSA 82.14, QED 0.58
Compound (SMILES): Oc1nc2cc3ccccc3cc2nc1C(F)(F)F
InChIKey: FLOKVRACNNBAGH-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 264.21, ALogP 3.51, HBA 3, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): COCCC1=NN(c2nc3ccccc3s2)C(O)(C(F)(F)F)C1
InChIKey: KCBGYTVBYJSYJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.35, ALogP 3.15, HBA 6, HBD 1, PSA 57.95, QED 0.92
Compound (SMILES): CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZRYXZPOQKUXGJS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.41, ALogP 4.23, HBA 5, HBD 1, PSA 77.52, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1
InChIKey: RGUSCLIOQBYSKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.6, ALogP 3.79, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): NC(=O)c1cc2ccncc2c2ccccc12
InChIKey: PLNYAUONFCXPFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.25, ALogP 2.49, HBA 2, HBD 1, PSA 55.98, QED 0.64
Compound (SMILES): Fc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1
InChIKey: ZORHVSCAWODFPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 4.86, HBA 4, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2cccnc2)sc(C)c1C
InChIKey: IIQKLWXELAPULV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.45, ALogP 3.97, HBA 5, HBD 2, PSA 63.58, QED 0.38
Compound (SMILES): CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIKey: YIHKPWSSGJWFGP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.29, ALogP 1.92, HBA 7, HBD 1, PSA 89.75, QED 0.63
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COC(=O)C1=COCCO1
InChIKey: XGTKQZBXEACZSX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.31, ALogP 2.22, HBA 6, HBD 0, PSA 71.06, QED 0.59
Compound (SMILES): Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1
InChIKey: YYEOCXZFGMTCDO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 1.53, HBA 9, HBD 1, PSA 99.98, QED 0.61
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: FFNMJQUQMUHELR-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 426.5, ALogP 3.61, HBA 7, HBD 2, PSA 106.34, QED 0.5
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CNCC(O)c1ccccc1.O=C(O)C(=O)O
InChIKey: HOUZRXDZEDANFX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 12279 nM (pChEMBL 4.909999847412109)
Descriptors: MW 359.42, ALogP 1.96, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): O=C(Oc1cccc(N2C(=O)CCC2=O)c1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: RNOPQXLGSJAVLY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.28, ALogP 3.06, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): C/C(NNC(=O)c1ccccc1Cl)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: AZLJPIVLPNNGOX-RVDMUPIBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.85, ALogP 2.26, HBA 5, HBD 3, PSA 107.61, QED 0.41
Compound (SMILES): CCOc1ccccc1/C=C/c1nc2ccccc2nc1O
InChIKey: CATQBBMKYBYRBS-VAWYXSNFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.34, ALogP 3.9, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CC1CCN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)CC1
InChIKey: ZHOANRPYZUJVBI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.48, ALogP 2.2, HBA 7, HBD 0, PSA 82.77, QED 0.63
Compound (SMILES): OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl
InChIKey: CLOAXCIPFMCRNI-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 310.22, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)C1CCS(=O)(=O)C1
InChIKey: JNJYCOLZGWHBNO-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 440.54, ALogP 1.56, HBA 7, HBD 1, PSA 109.85, QED 0.67
Compound (SMILES): COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: YFOKZIALXYIBGU-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 526.41, ALogP 1.28, HBA 6, HBD 2, PSA 114.04, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2cc3ccccc3cc12
InChIKey: MRXCACHRAHBIRE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.37, ALogP 5.23, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZUTCAWUIARGHSF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.36, ALogP 2.7, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: WKVDLDOIUFPAJT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.22, ALogP 3.38, HBA 5, HBD 2, PSA 133.61, QED 0.34
Compound (SMILES): CCOc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: VGTMSXHVCDAWEC-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 310.31, ALogP 3.13, HBA 5, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O
InChIKey: RMXWBTFGOFPWHN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.3, ALogP 2.3, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCc1ccccc1
InChIKey: PSFKOHVQNZWSGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 1, PSA 85.15, QED 0.71
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)NCCc2cccc(C)c2)cc1
InChIKey: MLQOBHYIDYFCGZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 2.5, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): Cc1cccc2c1NC(=O)C2=Nc1ccc(Cl)cc1
InChIKey: ZWUKEUMIJRWGMM-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 270.72, ALogP 3.72, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIKey: QYCSICQLPYKKBJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.9, ALogP 4.39, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SUUUPCNXIRIUBW-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 383.4, ALogP 2.21, HBA 6, HBD 0, PSA 85.15, QED 0.58
Compound (SMILES): O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)N(c1ccccc1)c1ccccc1
InChIKey: CCHOVJGJEJDPBV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.53, ALogP 3.54, HBA 7, HBD 0, PSA 76.38, QED 0.43
Compound (SMILES): CC(NC(=O)c1cccs1)C(c1cccs1)N1CCOCC1
InChIKey: GTOPDBVOQUWJNW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.48, ALogP 3, HBA 5, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(CN2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: OCXSAVQTZUMWDB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.87, ALogP 4.9, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: QPWDKYDAZKYCJZ-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 422.48, ALogP 3.23, HBA 6, HBD 0, PSA 72.22, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1
InChIKey: JVLGQDDHLXXDIU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.54, ALogP 4.88, HBA 6, HBD 0, PSA 59.98, QED 0.57
Compound (SMILES): CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GKSAUBZYEAGSSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.56, ALogP 1.85, HBA 6, HBD 1, PSA 103.17, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)cc1
InChIKey: QOZGQYGMUOJTHD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.66, ALogP 4.81, HBA 6, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O
InChIKey: UISFLEPIOGYTGN-GZTJUZNOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccco1
InChIKey: BYCCRRYFVLGIEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.78, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: PQLVJDZPOKPQJK-RSRMSENYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.5, ALogP 2.51, HBA 8, HBD 2, PSA 148.86, QED 0.6
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: HRJKNBRTNNTRFW-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 479.54, ALogP 3.97, HBA 9, HBD 1, PSA 97.19, QED 0.24
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1
InChIKey: NWVKTMDHDKJSPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.56, ALogP 3.64, HBA 8, HBD 1, PSA 86.36, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIKey: YPRUQGIWQCCPJV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15100 nM (pChEMBL 4.821000099182129)
Descriptors: MW 341.37, ALogP 3.46, HBA 5, HBD 1, PSA 84.71, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC2CC3CCCC(C2)N3C(=O)NC2CCCCC2)cc1
InChIKey: BBPMKPPMMBFWTQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.54, ALogP 4.15, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1ccccc1C[S+]2[O-]
InChIKey: HHZVLJSJXRQZPC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.33, ALogP 2.85, HBA 2, HBD 0, PSA 40.13, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: LEIOSGBFXZKGIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.37, ALogP 1.21, HBA 5, HBD 2, PSA 132.4, QED 0.6
Compound (SMILES): COCCNC(=O)COC(=O)C1=Cc2ccccc2OC1
InChIKey: VPWGOMVEABRDQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.3, ALogP 0.77, HBA 5, HBD 1, PSA 73.86, QED 0.62
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CC(C)CC3
InChIKey: RKJUJGZLUDCPCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.54, ALogP 3.36, HBA 6, HBD 1, PSA 72.11, QED 0.65