lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1)c1ccccc1
InChIKey: HKDKBACBPRKIHS-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 375.42, ALogP 4.62, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COc1cc(C(c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIKey: QNHGXYQQWCDUSK-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 484.51, ALogP 4.19, HBA 8, HBD 2, PSA 106.83, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2)c1
InChIKey: QCLXNVUVUPMQLW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.28, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Brc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)cc1
InChIKey: HONMOBIEDAAPGC-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 413.36, ALogP 4.9, HBA 4, HBD 1, PSA 33.09, QED 0.62
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)NCc2ccco2)o1
InChIKey: RPAUSHODIBDNCH-YRNVUSSQSA-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 256.26, ALogP 2.4, HBA 4, HBD 1, PSA 79.17, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)CSc1nccn1Cc1ccccc1
InChIKey: VTWDCEMKZLGCEU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.45, ALogP 3.67, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c1
InChIKey: SHXLHSPLSQLCPZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 2.48, HBA 6, HBD 1, PSA 80.54, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(-c3cccc(Br)c3)n(C(C)(C)CO)cc2n(C)c1=O
InChIKey: KFDLJYXLTRETLW-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 406.28, ALogP 2.2, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: DNAJPPVMGPFHNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 4.48, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(C)Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c2ccccc2n1
InChIKey: FTRSWUYVAKGZCL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.37, ALogP 3.85, HBA 4, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N
InChIKey: ZUYMVBSMINIVTN-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 303.32, ALogP 1.81, HBA 7, HBD 1, PSA 96.44, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-DHDCSXOGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Nc1nc(-c2ccco2)cs1
InChIKey: CGJGALUSBPYALD-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 166.21, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1
InChIKey: JBRKBXKFDDOCAQ-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 426.47, ALogP 2.98, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CCN(CC)CCn1c2ccc(Cl)cc2c2nc(C)sc21.Cl
InChIKey: LVHHOSPRPIMJQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.88, ALogP 4.55, HBA 4, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
InChIKey: HGRIIQKTUCESGO-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 421.97, ALogP 5.98, HBA 3, HBD 0, PSA 38.13, QED 0.51
Compound (SMILES): CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: ZRGFXHPPBGPRIU-PKNBQFBNSA-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 298.34, ALogP 3.76, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)CCC/C1=C\c1ccc2c(c1)OCO2
InChIKey: FSKXKUGPSKOGHB-GONBZBRSSA-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 362.38, ALogP 4.36, HBA 5, HBD 0, PSA 53.99, QED 0.74
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: OWMOWMVSYNALPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.85, ALogP 3.82, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccc(OC)c2OC)CC1
InChIKey: VSBTYOLMXRIGMY-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 356.47, ALogP 3.42, HBA 5, HBD 0, PSA 34.17, QED 0.76
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1F
InChIKey: BLJDNNFXOCIXOL-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 295.32, ALogP 2.43, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): COc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
InChIKey: WZGPSZKVSSSQFW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.32, ALogP 0.51, HBA 8, HBD 2, PSA 123.31, QED 0.82
Compound (SMILES): CCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: GAGLSSGMNWRWPS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.47, ALogP 4.2, HBA 6, HBD 0, PSA 47.9, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1
InChIKey: ASBJUFFUXNNWAT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.43, ALogP 5.44, HBA 5, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): O=C(O)CCN1CCc2ccccc21
InChIKey: QDQAXSGZAIUCQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 191.23, ALogP 1.52, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(OC)cc2)CC1.Cl
InChIKey: LGCVGTBSFLMVTJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.61, ALogP 3.76, HBA 9, HBD 0, PSA 77.77, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)Nc2cccc(Cl)c2C)c1C
InChIKey: JVYKKCTULUTJKS-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 438.96, ALogP 6.02, HBA 4, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JZVZTQXDWMUEIY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 474.57, ALogP 3.91, HBA 7, HBD 0, PSA 67.15, QED 0.39
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCOCC1
InChIKey: HZTLXVNEBJZNBB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.4, ALogP 3.63, HBA 6, HBD 0, PSA 71.52, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: JWRUBGJGSDBCBV-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 280.33, ALogP 2.42, HBA 4, HBD 0, PSA 44, QED 0.68
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIKey: WYEWIVNBRDGDKY-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 283.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 359.39, ALogP 4.97, HBA 4, HBD 1, PSA 77.17, QED 0.41
Compound (SMILES): C=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIKey: REVHNBJGBPSKTN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): O=C(O)C1C2C=CC(CC2)C1C(=O)O
InChIKey: FUBZERMWPMTSEB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 196.2, ALogP 0.98, HBA 2, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCc1cccc(NC(=O)CSCc2cc(O)[nH]n2)c1
InChIKey: UKOPIFJEAUDSBU-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 291.38, ALogP 2.55, HBA 4, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: DNQOSKRAMOGPAW-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 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): CC(C)CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: IXSNPCNZNIGQSE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.47, ALogP 1.94, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1
InChIKey: JLCWDIMSMDKOIK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.47, ALogP 2.05, HBA 7, HBD 3, PSA 114.93, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(N2CCCCC2)cc1
InChIKey: WDVCZWBFCRAQKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.3, ALogP 2.11, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CC(=O)NC(C)CCc4ccccc4)nc(C)c3c2C)cc1
InChIKey: GJGCXYUTELQTLH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.55, ALogP 3.64, HBA 6, HBD 1, PSA 81.81, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2oc3ccccc3c2n1
InChIKey: FBGRTVMOJNNXSR-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 392.89, ALogP 4.66, HBA 5, HBD 0, PSA 45.4, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIKey: YHBKCJIDUKUBEN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.47, ALogP 2.49, HBA 7, HBD 1, PSA 131.74, QED 0.52
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])Nc1ccccc1Oc1ccccc1
InChIKey: ADTUHYKLZVMHOT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.84, HBA 4, HBD 1, PSA 65.27, QED 0.42
Compound (SMILES): CCCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIKey: XAOUZHPXAKVFQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.52, ALogP 4.73, HBA 3, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)o1
InChIKey: FFTUNSBESKAIBH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.37, ALogP 3.47, HBA 3, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): CC(C)c1nc(NCCO)c(C#N)c2c1CCCC2
InChIKey: RSCDFKMVAOTJTD-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 259.35, ALogP 2.36, HBA 4, HBD 2, PSA 68.94, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NS(C)(=O)=O)sc2c1CCC(C)C2
InChIKey: JYCBBNZKFZJOHB-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 317.43, ALogP 2.42, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCc2cccnc2)cc1
InChIKey: FNGNZUQLELCHKY-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 405.48, ALogP 4.49, HBA 6, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F
InChIKey: GFNANZIMVAIWHM-VURLZZAHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCCCC1
InChIKey: SQOMIRWHNPIDSF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.18, ALogP 2, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): COc1cc2nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc(O)c2cc1OC
InChIKey: YOXCSKNXIYJYHM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.88, ALogP 3.74, HBA 8, HBD 1, PSA 83.84, QED 0.59
Compound (SMILES): Cc1n[nH]c(C)c1CCN(C)Cc1cn(C)nc1-c1ccccc1F
InChIKey: GVELEZZBBHNBNT-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 341.43, ALogP 3.24, HBA 4, HBD 1, PSA 49.74, QED 0.75
Compound (SMILES): CC(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O
InChIKey: SXVIRFGTGADSKU-YFHOEESVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 1.92, HBA 5, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O)N1CCOCC1
InChIKey: NKHLOWKQRUQANL-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 463.51, ALogP 0.94, HBA 8, HBD 1, PSA 118.5, QED 0.71
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccncc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: KWRBGSXUWDTWIN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.58, ALogP 5.39, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CN=C(S)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: PVXAXCPCOCNZFD-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 257.36, ALogP 0.23, HBA 3, HBD 1, PSA 45.14, QED 0.42
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(Nc3nc(C)c4ccccc4n3)n2)cc1
InChIKey: APCJDGOUFDLJBC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.48, ALogP 4.78, HBA 7, HBD 2, PSA 83.82, QED 0.48
Compound (SMILES): CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIKey: OWSVNVZVWGZFTP-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 441.96, ALogP 4.5, HBA 6, HBD 2, PSA 66.32, QED 0.73
Compound (SMILES): O=C(CCl)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: GZRJHDPHDCWZFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.72, ALogP 4.28, HBA 3, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): COc1cc(CNCCNC(=O)c2cccs2)cc(OC)c1OC
InChIKey: SJPGVNZOOKEKJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.44, ALogP 2.29, HBA 6, HBD 2, PSA 68.82, QED 0.68
Compound (SMILES): O=C(O)C/C=C(\NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FFYOMVVNBDCIQS-BOPFTXTBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.37, ALogP 3.01, HBA 5, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): COc1ccc2cc(C3OCCO3)c(Cl)nc2c1
InChIKey: WYOBAFKMGUTGJF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.7, ALogP 2.94, HBA 4, HBD 0, PSA 40.58, QED 0.78
Compound (SMILES): CC(=O)c1sc(Nc2nc(C)cc(C)n2)nc1C
InChIKey: SLWBZIVMIHBCDL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.34, ALogP 2.8, HBA 6, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): Cc1nn(CC(=O)c2ccc(Br)s2)c(C)c1[N+](=O)[O-]
InChIKey: WMGBERKLQUCLOB-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 344.19, ALogP 3.12, HBA 6, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DZQQVBNOEACABO-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 308.21, ALogP 4.99, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1
InChIKey: SOXGIBOLZDEWNB-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 480.97, ALogP 3.17, HBA 6, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): O=Cc1ccc(OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: QHSSPYVZIDRHPJ-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 304.35, ALogP 2.04, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1cc2nc(SCCOC(=O)Nc3ccccc3)nc(C)c2cc1C
InChIKey: OEKQBOSRQSNZJK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.47, ALogP 4.9, HBA 5, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIKey: BWEKPQUKWLNUKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 2.63, HBA 6, HBD 2, PSA 104.58, QED 0.24
Compound (SMILES): COc1cccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2nc3ccccc3s2)c1OC
InChIKey: HPBRYAJZVGMKJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 503.62, ALogP 6.4, HBA 7, HBD 2, PSA 93.04, QED 0.42
Compound (SMILES): COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIKey: VWZOHHNNNBPFNK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.55, ALogP 3.43, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIKey: UHOUDKYEYDHCOY-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 472.99, ALogP 5.39, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): CN(C)c1nc2ccc(OCCN3CCCCC3)cc2s1
InChIKey: AEJVCCNCKQDWCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.45, ALogP 3.23, HBA 5, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2noc3c2CCCC3)cc1
InChIKey: SJNUXGTXLGQHKD-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 314.34, ALogP 2.98, HBA 5, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): Cc1c(C)c2cccnc2c2ncccc12
InChIKey: BRPQDJPJBCQFSR-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 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIKey: VLCJQBWXQNBBIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.56, ALogP 3.23, HBA 9, HBD 1, PSA 123.86, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NOCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: LOTMRORIWFTLBQ-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 535.93, ALogP 2.27, HBA 7, HBD 2, PSA 120.94, QED 0.52
Compound (SMILES): C=CCOC(=O)CCP(=O)(CCC(=O)OCC=C)c1ccccc1
InChIKey: HBTKPLIKQTZJSH-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 350.35, ALogP 2.91, HBA 5, HBD 0, PSA 69.67, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: BEEXNHKSFKFVRZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.61, ALogP 3.72, HBA 5, HBD 3, PSA 119.75, QED 0.45
Compound (SMILES): COc1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccccn2)cc1OC
InChIKey: KRIJFZFIEIAJHE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.86, ALogP 4.99, HBA 4, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3c2nc2n3CCCC2)cc1
InChIKey: PEDSQCCPWKQUBZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.4, ALogP 4.03, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccco2)cc(C2CC2)nc1N
InChIKey: RBOQIRGAUHNOOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.67, HBA 4, HBD 1, PSA 75.84, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1Cl
InChIKey: XLWUBAUHTLFUNR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.92, ALogP 4.31, HBA 8, HBD 0, PSA 78.49, QED 0.37
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)c1
InChIKey: DHCRUAWGPHUBJA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.42, ALogP 3.48, HBA 5, HBD 1, PSA 68.01, QED 0.7
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: FUZWGHYOLAULMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.44, ALogP 5.58, HBA 4, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c(OC)c1
InChIKey: HVPNPNQQPGYZCU-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 408.43, ALogP 1.84, HBA 7, HBD 1, PSA 103.4, QED 0.75
Compound (SMILES): O=c1c2c(-c3cccs3)csc2ncn1-n1cccc1
InChIKey: ABUALDWDAODOIP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.38, ALogP 3.3, HBA 6, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): O=C(Oc1cc(OC(=O)c2ccccc2)c2c(c1)OC(c1ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c1)[C@@H](OC(=O)c1ccccc1)C2)c1ccccc1
InChIKey: RFKGHGMSJVVYTB-RQVKAFHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 810.81, ALogP 9.47, HBA 11, HBD 0, PSA 140.73, QED 0.09
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)c1
InChIKey: HHCLJDFCOLRKIQ-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 409.51, ALogP 3.68, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): CCCn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O
InChIKey: IWPJKTUHSMATCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.42, ALogP 3.01, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC
InChIKey: WWYNJERNGUHSAO-WSBLSWJJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: VIFJYVAUWYBNTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.38, ALogP 1.84, HBA 4, HBD 1, PSA 58.12, QED 0.91