lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1
InChIKey: DJMSQFFDURVBOJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.43, ALogP 4.4, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3cccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c3)nc2c1
InChIKey: NDQGOGICSBXTBV-MHWRWJLKSA-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 464.4, ALogP 6.65, HBA 5, HBD 1, PSA 104.84, QED 0.2
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)NCCC(C)C)CC4)cc(C)nc23)cc1OC
InChIKey: CYYPRHZQPYTVMZ-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 479.63, ALogP 4.41, HBA 7, HBD 1, PSA 80.99, QED 0.52
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)C3(C(=O)OC)CC3)c21
InChIKey: GPBRRDRBSWOEBT-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 416.29, ALogP 2.23, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: IAHTYMSKHYMGBZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.27, ALogP 5.2, HBA 5, HBD 1, PSA 85.13, QED 0.46
Compound (SMILES): CCC(/C=C/C(C)C1CCC2C3CC=C4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(C)C
InChIKey: HCXVJBMSMIARIN-QCOMQIEDSA-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 412.7, ALogP 7.8, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2N1
InChIKey: YQHJEXNHBJJNRE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.77, ALogP 2.47, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1OC
InChIKey: KXJVBPMWUSEKLH-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 431.51, ALogP 2.66, HBA 7, HBD 0, PSA 85.11, QED 0.59
Compound (SMILES): Cc1ccc2cccc(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)c2n1
InChIKey: STZICRGBLZXRCN-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 403.89, ALogP 6.66, HBA 5, HBD 0, PSA 47.9, QED 0.34
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)nc2c1
InChIKey: WAGOIPZKCCKUBO-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 393.49, ALogP 4.99, HBA 5, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): O=C1c2ccccc2CN1c1ccccc1
InChIKey: FIWLYGQHSKZFAQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 209.25, ALogP 2.85, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1
InChIKey: OWMNRTGDIQUYRP-GMONCZTGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.43, ALogP 3.22, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCOCCCNC(=O)c1ccccc1SC
InChIKey: SFQXRDBGFQWIGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.37, ALogP 2.56, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CCCCOc1ccc(C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])cc1
InChIKey: CIKWDBPIALWUAM-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 346.34, ALogP 3.4, HBA 7, HBD 1, PSA 111.79, QED 0.35
Compound (SMILES): CCOc1ccc(OCC)c(Nc2cc(C)nc3nc(-c4ccco4)nn23)c1
InChIKey: OYAXKZDFOWGOQN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.42, ALogP 4.23, HBA 8, HBD 1, PSA 86.71, QED 0.51
Compound (SMILES): Clc1ccc(-c2cn3ncsc3n2)cc1
InChIKey: CZFBYLQRWRKQHV-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 235.7, ALogP 3.11, HBA 4, HBD 0, PSA 30.19, QED 0.65
Compound (SMILES): CCOc1cc2c(cc1OC)C(NC(=O)c1ccco1)CC2=O
InChIKey: XNJAHNGWDNGJEG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 2.74, HBA 5, HBD 1, PSA 77.77, QED 0.92
Compound (SMILES): Cc1ccc(OCCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: FZJXGDYMPBLYPL-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 369.37, ALogP 2.52, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3s2)c(C)c1
InChIKey: SVUFRMSJTKAWGM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 575.75, ALogP 5.66, HBA 10, HBD 2, PSA 114.69, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccncn2)cc1OC
InChIKey: QZAMIMSCSXRVAN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.32, ALogP 1.29, HBA 6, HBD 1, PSA 90.41, QED 0.89
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: PMLBASAQPCZXIZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 439.99, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1
InChIKey: FTJHNMRPJZVLIY-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 319.41, ALogP 3.48, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C
InChIKey: RYXQYWJIGVPXRT-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 353.81, ALogP 4.54, HBA 4, HBD 0, PSA 56.26, QED 0.39
Compound (SMILES): CCOc1ccc(CCNc2nc3c(-c4ccc(C)cc4)nnn3c3ccccc23)cc1OCC
InChIKey: NUSPMULUDBAVMR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.57, ALogP 5.7, HBA 7, HBD 1, PSA 73.57, QED 0.3
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3O)sc2c1
InChIKey: KVPJVNVLBXIDIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.34, ALogP 3.26, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: XGZTTXGMRAOTBG-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 470.53, ALogP 4.17, HBA 9, HBD 1, PSA 102.33, QED 0.32
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZXUWZLKIDJMOQD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.46, ALogP 2.06, HBA 6, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cccc(C)c1OC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JZUOYRVYBNOGRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.4, ALogP 5.04, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1
InChIKey: VXODLHOXTWYGCL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.42, ALogP 2.9, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CCCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: FWBZEEQJXMSNRO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.44, ALogP 4.18, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CCC(C)CC3)nc12
InChIKey: WISICRYVALTLSE-SFQUDFHCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.57, ALogP 1.45, HBA 8, HBD 1, PSA 124.64, QED 0.53
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCC(c1cccs1)N1CCOCC1
InChIKey: RMLHSVFINFDBHQ-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 459.02, ALogP 4.07, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): CC1(C)CC(=O)c2cn3ncnc3nc2C1
InChIKey: JBVYFORQOOWRNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.24, ALogP 1.28, HBA 5, HBD 0, PSA 60.15, QED 0.67
Compound (SMILES): NC(=O)C1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)CC1
InChIKey: AZJYNEIYCBNRIT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.38, ALogP 2.47, HBA 6, HBD 2, PSA 106.39, QED 0.81
Compound (SMILES): Cc1cccn2cc(-c3cc4ccccc4oc3=O)nc12
InChIKey: MYVGHDCBGHLCNI-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 276.3, ALogP 3.42, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): COC(=O)C(C(=O)OC)C(c1ccccc1)C(C(=O)c1ccccc1)[N+](=O)[O-]
InChIKey: YMLAXZBQLKQDKF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.37, ALogP 2.26, HBA 7, HBD 0, PSA 112.81, QED 0.23
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(C)n3n2)cc1
InChIKey: RPELWPYFWNZHOL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.29, ALogP 2.42, HBA 5, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1
InChIKey: MSDLVWHFAGWMGB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.89, ALogP 4.54, HBA 5, HBD 1, PSA 65.9, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1OC
InChIKey: MLTXQEDJDODHBB-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 401.36, ALogP 4.37, HBA 4, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCCCCC3)nc12
InChIKey: PBFYXGZMUFFNNM-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 300.4, ALogP 3.94, HBA 4, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(C)cc2)cc1OC
InChIKey: WZCKSGPYVBCICZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.51, ALogP 3.12, HBA 6, HBD 1, PSA 98.08, QED 0.54
Compound (SMILES): O=C(NCc1cccs1)c1ccc(C[S+]([O-])Cc2cccc(Cl)c2)o1
InChIKey: JAVPARKBQAZZJD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.92, ALogP 4.37, HBA 4, HBD 1, PSA 65.3, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C
InChIKey: PRMAUWZBWDVHQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.83, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): CC(=O)c1nnn(-c2nc(N)nc(N(c3ccccc3)c3ccccc3)n2)c1C
InChIKey: BXKPXOLOHHWWCM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.42, ALogP 3.02, HBA 9, HBD 1, PSA 115.71, QED 0.52
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1cc(C)on1
InChIKey: JZRZHOXKZDJXOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.45, ALogP 2.42, HBA 6, HBD 2, PSA 104.54, QED 0.64
Compound (SMILES): O=C1CC(C(=O)Nc2ccccc2)NC(N2CCCCC2)=N1
InChIKey: KCVWBDCDEHBURU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.36, ALogP 1.36, HBA 4, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2ccccc23)cc1
InChIKey: MNMDRPHWUXEJIT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 429.51, ALogP 4.47, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): Cc1cc(C)cc(Oc2nn[nH]n2)c1
InChIKey: JCVKYNOWXCOUOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 190.21, ALogP 1.61, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: LNSNFUOJWJCVSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 544.03, ALogP 5.88, HBA 4, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): CCCCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
InChIKey: WLMHYGXRUWDIRC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.76, ALogP 2.69, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)cc1
InChIKey: OTNJIZBADJCIDK-SDNWHVSQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.67, ALogP 4.24, HBA 6, HBD 1, PSA 95.75, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)NC2CCCCC2)cc1OC
InChIKey: DCWQLPYJVWCAJE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.88, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): COc1ccccc1-c1oc2ccccc2c(=O)c1OC
InChIKey: SJZIKJCJJAPNQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1.Cl
InChIKey: BVJAZZDBCXYCCS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.56, ALogP 1.97, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIKey: YRCLNXAIBPJRBO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.06, ALogP 3.91, HBA 5, HBD 1, PSA 72.96, QED 0.69
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIKey: AHQKZBVUNTZNEQ-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 438.53, ALogP 5.68, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): Brc1ccccc1OCCCCCN1CCCC1
InChIKey: CBPLPQSHWCXAGQ-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 312.25, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1
InChIKey: MKTXNGGQECHBKP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.6, ALogP 4.49, HBA 8, HBD 1, PSA 90.52, QED 0.27
Compound (SMILES): CSc1n[nH]c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1
InChIKey: SWBDACXIDQFHKB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.25, ALogP 4.05, HBA 6, HBD 2, PSA 96.7, QED 0.66
Compound (SMILES): Cc1ccc(OCCCN(C)C)c(Br)c1
InChIKey: VBHISHATJKYSOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.19, ALogP 3.09, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1cn(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1
InChIKey: WNKSYRQEWIMBSM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.29, ALogP 1.44, HBA 5, HBD 0, PSA 72.27, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: AGKCASJKRSIWPE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.33, ALogP 4.35, HBA 5, HBD 2, PSA 101.7, QED 0.4
Compound (SMILES): CCNc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: MENNRQXMFWMWAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.74, ALogP 3.9, HBA 3, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl
InChIKey: LATXOPPVWXDKFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.31, ALogP 4.86, HBA 4, HBD 1, PSA 43.38, QED 0.55
Compound (SMILES): N#CC1(O)CCCCC1
InChIKey: ZDBRPNZOTCHLSP-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 125.17, ALogP 1.21, HBA 2, HBD 1, PSA 44.02, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1
InChIKey: UQFRLHWATVEYNS-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 365.43, ALogP 1.81, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccc(Cl)c(Cl)c1
InChIKey: XYMUMWQDCYZXCL-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 380.28, ALogP 3.45, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: OONQICAXMKRCAH-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 335.41, ALogP 4.8, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): CCCCNC(=O)C1CCN(Cc2ccccn2)CC1
InChIKey: VGFUERGAVHEJSJ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.4, ALogP 2.21, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CC(=O)N(Cc1cc2ccccc2nc1O)c1ccc(C)cc1
InChIKey: YZUGEPQMDDXMGG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.37, ALogP 3.8, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CC(C)N1C(=S)SC(C)(C)C1NO
InChIKey: JGVDNIILAAFPRK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.36, ALogP 1.81, HBA 4, HBD 2, PSA 35.5, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)cc1Cl
InChIKey: DEACFAYVWOCKBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.88, ALogP 3.85, HBA 8, HBD 1, PSA 108.61, QED 0.4
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2n1O
InChIKey: DLPUAJQMUYYCLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.24, ALogP 1.45, HBA 6, HBD 1, PSA 112.31, QED 0.25
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(CC)n2)cc1
InChIKey: NNAGWIHNILKAMM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.35, ALogP 1.09, HBA 7, HBD 0, PSA 82.67, QED 0.72
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)c1ccccc1
InChIKey: JHKAPHKPMPKZHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 2.69, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCOc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIKey: XFCAXJIYEYPZET-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 571.68, ALogP 5.99, HBA 9, HBD 3, PSA 129.28, QED 0.22
Compound (SMILES): Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
InChIKey: OELJPGSKSJWXJG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.63, ALogP 4.62, HBA 6, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): CCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N
InChIKey: FXWKYGYAPHXYIH-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 305.4, ALogP 2.9, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): CCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c1cccs1
InChIKey: WQVASELKWNPYLE-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 419.48, ALogP 3.29, HBA 9, HBD 1, PSA 99.52, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: GATFAFCOQKIUEH-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 325.78, ALogP 2.63, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: ROXKITDFSHAGTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.39, ALogP 2.52, HBA 6, HBD 2, PSA 89.87, QED 0.45
Compound (SMILES): CCOC(=O)C(C)c1ccc2cc(OC)ccc2c1
InChIKey: URNAYRDBUUZOIU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 39539 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 3.52, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: NHNOUKJKERHCRL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.86, ALogP 3.88, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: GQVLBTXOVGKXTG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.51, ALogP 2.43, HBA 6, HBD 1, PSA 88.6, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: NKOGVOYFHSQZEN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.31, ALogP 2.96, HBA 5, HBD 3, PSA 130.02, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1
InChIKey: RVDVPJDQHARNIH-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 437.9, ALogP 4.69, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(C(=O)OC(C)C)c1
InChIKey: XBGRXJILLRDHNG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 433.46, ALogP 2.63, HBA 7, HBD 2, PSA 128.23, QED 0.63
Compound (SMILES): CN(C(=O)CCN1C(=O)C(C)(C)Nc2ccccc21)c1ccccc1
InChIKey: CMZSOGZRDVOLOM-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 337.42, ALogP 3.28, HBA 3, HBD 1, PSA 52.65, QED 0.93