lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: VGHRUSFPIZAOSY-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 398.27, ALogP 2.71, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): Cc1ccsc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIKey: KYZMJAWRZIPIPI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.5, ALogP 4.28, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)C2
InChIKey: AOFYSCZCDJGRLG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 1.79, HBA 3, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1
InChIKey: ZPCAEEJXXHJCJR-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 442.54, ALogP 5.75, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1
InChIKey: LRDGMGPZKQGDTF-UZRWQFJNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.58, ALogP 7.11, HBA 3, HBD 2, PSA 67.43, QED 0.29
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCCC2C)C1=O
InChIKey: CBYGOIXMIBWQRH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.52, ALogP 2.88, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: FXMHWKWMNOTNCX-PWFBPAKSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 574.75, ALogP 7.83, HBA 3, HBD 2, PSA 75.27, QED 0.19
Compound (SMILES): CC1(C)CC(N=C(S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1
InChIKey: OIJBQXGZUNVIRM-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 336.46, ALogP 3.6, HBA 4, HBD 3, PSA 79.56, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1
InChIKey: JIMYBKQJCZJXNO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.34, ALogP 2.58, HBA 3, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCC(C(N)=O)CC1
InChIKey: YSQAYCFNFHTISB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.84, ALogP 1.74, HBA 5, HBD 3, PSA 117.52, QED 0.67
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CVWIVUSLQXYIAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.49, ALogP 1.75, HBA 10, HBD 0, PSA 105.31, QED 0.33
Compound (SMILES): COc1ccc(C(=O)c2cnc(C(C)C)n2C)cc1
InChIKey: MDLMOSQGQMAPDX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.32, ALogP 2.78, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): N#Cc1c(N)sc2c1CCCCCC2
InChIKey: FFMNIWGELAUZIJ-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 206.31, ALogP 2.86, HBA 3, HBD 1, PSA 49.81, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5cccs5)C4)nc32)cc1
InChIKey: HLZDNZROQGLYLE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.61, ALogP 4.35, HBA 8, HBD 1, PSA 97.03, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: SKFBULTWSMTVQI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.41, ALogP 2.54, HBA 5, HBD 2, PSA 101.57, QED 0.8
Compound (SMILES): O=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: SQNMGHNAUOATMD-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 294.29, ALogP 2.03, HBA 7, HBD 1, PSA 94.68, QED 0.84
Compound (SMILES): CCN(C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C1CCS(=O)(=O)C1
InChIKey: CERBKJPCHDZOFK-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 444.55, ALogP 3.24, HBA 6, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): Nc1ccc(Cl)c(Cl)c1
InChIKey: SDYWXFYBZPNOFX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MLOFQVGKXRFOIB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.4, ALogP 4.83, HBA 3, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): CCSc1nnc(Cc2cc(O)nc(O)n2)n1-c1cc(C)ccc1C
InChIKey: GQGQTSKWOVJCQY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.44, ALogP 2.79, HBA 8, HBD 2, PSA 96.95, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1
InChIKey: ZNEZKXBCHGJGEX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11756 nM (pChEMBL 4.929999828338623)
Descriptors: MW 374.47, ALogP 2.87, HBA 7, HBD 2, PSA 101.8, QED 0.75
Compound (SMILES): CCc1ccc(NCc2nc(-c3ccccc3)no2)cc1
InChIKey: IQYRLKVBFFUTMK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 3.91, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1
InChIKey: JBOMRTLUEDHASI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.35, ALogP 2.99, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CCOC(=O)c1sc(N)c(C(=O)OCC)c1C
InChIKey: DGVXLHAJVRRLGV-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 257.31, ALogP 1.99, HBA 6, HBD 1, PSA 78.62, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCN(C(C)C)C2.Cl
InChIKey: NSCMVDXNKVHXPU-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  25420 nM (pChEMBL 4.59499979019165)
Descriptors: MW 348.42, ALogP 3.15, HBA 6, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): CCCCC1NC(=S)N(C2CCCCC2)C1=O
InChIKey: NAPZFQZXVBWLTG-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 254.4, ALogP 2.59, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): OCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1
InChIKey: PAIOUHGNWUEYKC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.81, ALogP 2.52, HBA 5, HBD 1, PSA 62.39, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccccn2)n2nc(CCCO)nc2N1
InChIKey: COTPTGVOMGFJJS-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 390.45, ALogP 2.53, HBA 7, HBD 3, PSA 104.96, QED 0.6
Compound (SMILES): Cc1oc(-c2cccc(F)c2)nc1CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1
InChIKey: LOPSWICIAXKURS-FQEVSTJZSA-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 393.46, ALogP 4.07, HBA 4, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): COc1ccc(C2C(C#N)=C3NC(=O)c4c(sc5c4CCCCC5)N3C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: JTOGBWFWZMSAIG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 499.64, ALogP 5.75, HBA 6, HBD 1, PSA 82.43, QED 0.53
Compound (SMILES): CCOCCCNc1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-]
InChIKey: JEAJWODUGIIPII-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 = 9177.52 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.43, ALogP 3.11, HBA 6, HBD 1, PSA 101.78, QED 0.32
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1.Cl
InChIKey: BMSXYCRVMHFMSP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.45, ALogP 2.65, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)OC(C)C
InChIKey: HOFCGDHWXRNDSR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.36, ALogP 2.83, HBA 6, HBD 0, PSA 57.53, QED 0.8
Compound (SMILES): CC1CCCCC1Nc1nc2ccc(Cl)cc2n2cnnc12
InChIKey: AYBTYSCPHUKXCY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.81, ALogP 3.92, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1ccccc1OCCSCc1nc2ccccc2[nH]1
InChIKey: PFVBTKVGGOKVPL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.41, ALogP 4.18, HBA 3, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: YOSPONXKDVXMFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.41, ALogP 2.17, HBA 9, HBD 1, PSA 99.64, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1
InChIKey: WVWAJYFHGXODGD-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 439.52, ALogP 1.63, HBA 8, HBD 0, PSA 88.1, QED 0.6
Compound (SMILES): Cc1sc2nc(CSCC(=O)NC3CCCCC3)nc(O)c2c1C
InChIKey: HKNFFKWWFAEKIX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.52, ALogP 3.7, HBA 6, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): NNC(=O)COc1ncn(-c2ccccc2)n1
InChIKey: ZQCMVUZFERDCQI-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 233.23, ALogP -0.36, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CNCCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: ZEBRFTDXAPCJFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.59, ALogP 3.68, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)cc1
InChIKey: LFMAAMGOJLKACW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 4.22, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): COc1ccc(OC)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12
InChIKey: KWJITWTVWHAMLI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.51, ALogP 2.8, HBA 8, HBD 0, PSA 73.36, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C#N)cc1F
InChIKey: WVZGHSDTLONVSH-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 379.35, ALogP 3.8, HBA 5, HBD 2, PSA 104.36, QED 0.7
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1nc2ccccc2s1
InChIKey: LZNGQHLOVFEYFL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.46, ALogP 2.93, HBA 9, HBD 2, PSA 123.15, QED 0.44
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc4c3sc3ccccc34)c12
InChIKey: DEVPNNKKGPZYFO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.56, ALogP 5.4, HBA 9, HBD 0, PSA 69.38, QED 0.35
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12
InChIKey: BBXXJKHZFAFARR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): N#CCCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: MCXRAJNQRVDBOY-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 392.41, ALogP 2.57, HBA 6, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): Cc1sc2ncn(-n3c(C)ccc3C)c(=O)c2c1C
InChIKey: PHVYRIBRFAGEGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.36, ALogP 2.8, HBA 5, HBD 0, PSA 39.82, QED 0.68
Compound (SMILES): Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIKey: RBEUAXOSGXEKQB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.13, ALogP 3.84, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): Cc1cc2oc(=O)cc(CSc3nc(N)cc(N)n3)c2cc1C(C)C
InChIKey: WJMACFHBDBNLAX-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 356.45, ALogP 3.47, HBA 7, HBD 2, PSA 108.03, QED 0.42
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCCC1
InChIKey: VLVGVFYHJZVVNL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 377.49, ALogP 2.35, HBA 6, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1c(C)ccc(C)c1C
InChIKey: JAMCJZQYDHBRNP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.54, ALogP 5.21, HBA 6, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CC(C)CCN(C(S)=Nc1cccc(F)c1)C(C)c1cccs1
InChIKey: JWIBXKAKAHEKEY-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 350.53, ALogP 5.91, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1
InChIKey: NJXHWPINFJBNAY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.39, ALogP 3.09, HBA 6, HBD 2, PSA 109.84, QED 0.74
Compound (SMILES): CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1
InChIKey: KOTALEHOWVXPKS-KRWDZBQOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.39, ALogP 3.4, HBA 3, HBD 1, PSA 27.63, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cnn2-c2ccc(F)cc2F)CC1
InChIKey: WADSYOOOIPIAST-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 579.69, ALogP 5.66, HBA 6, HBD 1, PSA 79.7, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1
InChIKey: CZXDVLDIYPLPAX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.39, ALogP 1.87, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNCc1cccc([N+](=O)[O-])c1
InChIKey: AEGHPDOHLIEGAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.37, ALogP 4.62, HBA 4, HBD 2, PSA 80.19, QED 0.35
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1
InChIKey: KFUBYNQHTCRETD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 466.56, ALogP 4.15, HBA 8, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)cc1
InChIKey: AOZLPKVXURYADP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.47, ALogP 4.53, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cl.OCCNCc1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: HFFDPZLYDBIMKW-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 370.67, ALogP 3.76, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccc(F)cc2)cc1C
InChIKey: ICXFQPYERQYSHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.45, ALogP 3.26, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC
InChIKey: CIDJKLZWZDAFEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.54, ALogP 3.09, HBA 8, HBD 1, PSA 106.79, QED 0.5
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: HYMXHDGMQFWQFL-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.91, ALogP 2.69, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nccs2)o1
InChIKey: WXPPKRVWDCVHPH-SNAWJCMRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.28, ALogP 2.7, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1
InChIKey: AZXKMZCQUTZXJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.41, ALogP 3.34, HBA 4, HBD 3, PSA 87.24, QED 0.66
Compound (SMILES): CCc1nc(C)cc(N)c1OCc1ccccc1.Cl.O
InChIKey: HNNIWIRESFREJW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 3.11, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cncn2)CC1
InChIKey: WUEZJBYCAQJJHB-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 = 633.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.51, ALogP 2.86, HBA 6, HBD 0, PSA 77.32, QED 0.61
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: HOVHYFQFZWILHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.39, ALogP 2.33, HBA 5, HBD 2, PSA 96.55, QED 0.73
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)COC(C(C)C)C4)cc1
InChIKey: HNASEONELFJYMJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.5, ALogP 3.51, HBA 8, HBD 0, PSA 70.65, QED 0.52
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(O)c1
InChIKey: UBBPRYCMHMVSJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.27, ALogP -0.02, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): Cn1c(SCC(=O)NCCNC(=O)CSc2nnc(C(F)(F)F)n2C)nnc1C(F)(F)F
InChIKey: UIDVYDPIUZXFED-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 506.46, ALogP 1.1, HBA 10, HBD 2, PSA 119.62, QED 0.29
Compound (SMILES): C=C(C)C(=O)/C=C/CCC/C=C/C(=O)OCC
InChIKey: HXCNGCDTAVNVNS-GFULKKFKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.31, ALogP 2.98, HBA 3, HBD 0, PSA 43.37, QED 0.37
Compound (SMILES): COCCCNC(=O)CSc1ccc(Cl)cc1
InChIKey: KNNCOGLDKPJCHD-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 273.79, ALogP 2.58, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): NC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIKey: QAHCHBQWSGRIGB-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 278.29, ALogP 1.56, HBA 5, HBD 2, PSA 114.91, QED 0.49
Compound (SMILES): N=c1oc2ccccc2cc1-c1nc(-c2ccccc2)cs1
InChIKey: ZSKCVLRZLOTPNS-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 304.37, ALogP 4.7, HBA 4, HBD 1, PSA 49.88, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1OCCOCCN(C)C.O=C(O)C(=O)O
InChIKey: OXNXIWKEKLLARA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.21, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIKey: XGIPRSUYSPWCFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.44, ALogP 3.47, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): CCSc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1
InChIKey: OSJIHZZCXQYIBZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 335.42, ALogP 1.96, HBA 9, HBD 1, PSA 97.96, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCCc2ccccc21
InChIKey: UBGKGWPGEBASCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.4, ALogP 3.04, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIKey: QJXVCACSGJSKAR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.27, ALogP 0.89, HBA 6, HBD 0, PSA 109.83, QED 0.6
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: POQFUCXORUYFTB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.48, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: DWGQJSSCAHGCJB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 5, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YWGHGCJAMJLCIC-JXMROGBWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.93, ALogP 4.77, HBA 4, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIKey: WBISOWJUAJRSMF-LBPRGKRZSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.43, ALogP 2.43, HBA 5, HBD 3, PSA 113.18, QED 0.7
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: CQPOLJWPNDPZOZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.56, ALogP 2.9, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: ODFFBOFWIMRVHN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.28, ALogP 2.54, HBA 5, HBD 1, PSA 68.02, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC(C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIKey: JPTIVFVHGKPGPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 533.56, ALogP 5.04, HBA 7, HBD 2, PSA 144.71, QED 0.18