lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1
InChIKey: WCHPRLDDQKMSRS-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  36270 nM (pChEMBL 4.440000057220459)
Descriptors: MW 413.54, ALogP 3.07, HBA 6, HBD 1, PSA 65.79, QED 0.5
Compound (SMILES): CSc1ccc(-c2nc(CN(C)C3CCOC3)c(C)o2)cc1
InChIKey: FFBIMDLYNMZSFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.44, ALogP 3.59, HBA 5, HBD 0, PSA 38.5, QED 0.79
Compound (SMILES): O=C(COC(=O)C1CCCN1C(=O)c1cccs1)c1ccccc1
InChIKey: NUPZUWUMYTYJEF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.4, ALogP 2.78, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: HXCWJVOXHOBRFW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.39, ALogP 2.42, HBA 7, HBD 1, PSA 94.59, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
InChIKey: LVJXAASFBSYIIX-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 382.51, ALogP 4.66, HBA 4, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): CCOc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC
InChIKey: STKSUACIVCKWDE-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 417.42, ALogP 3.27, HBA 8, HBD 1, PSA 135.51, QED 0.2
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: HCCCKMDBSHPGIY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.53, ALogP 2.38, HBA 7, HBD 1, PSA 95.5, QED 0.54
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)N1CCCC1
InChIKey: WLPKGSZZSZBCMM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.31, ALogP 3.72, HBA 1, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): O=C(COc1ccc(Br)cc1CO)Nc1ccc(F)cc1
InChIKey: OOQMDZXRIQNZII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.18, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: KSIALZPYXZNNJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.24, ALogP 3.94, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cn1c(NC(=O)c2ccco2)c(-c2ccccc2Cl)c(=O)c2ccccc21
InChIKey: DUOICAFYBALCKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.82, ALogP 4.7, HBA 4, HBD 1, PSA 64.24, QED 0.56
Compound (SMILES): [O-][N+]1=C2CCc3nonc3C2(O)C2CCCC21N1CCOCC1
InChIKey: HMPOXIXECQTLTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 0, HBA 7, HBD 1, PSA 97.69, QED 0.57
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIKey: YVOVRZRCNZTMIZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 501.63, ALogP 3.44, HBA 7, HBD 1, PSA 97.83, QED 0.46
Compound (SMILES): Cc1nn2c(CN(C(=O)COc3ccccc3)c3ccccc3)nnc2c2ccccc12
InChIKey: AQSSCXXCSFWBGI-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 423.48, ALogP 4.2, HBA 6, HBD 0, PSA 72.62, QED 0.41
Compound (SMILES): C=CCc1ccc(OCCn2cccc2C=O)c(OC)c1
InChIKey: XKDYZWOIADZAEZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.34, ALogP 3.12, HBA 4, HBD 0, PSA 40.46, QED 0.55
Compound (SMILES): CCOC(=O)C(O)(c1ccc(N)c(OC)c1)C(F)(F)F
InChIKey: XBBBYKKTGGPDMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.24, ALogP 1.59, HBA 5, HBD 2, PSA 81.78, QED 0.65
Compound (SMILES): CCOc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: VZKHKGJAYTVDFE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.61, ALogP 3.92, HBA 5, HBD 1, PSA 80.64, QED 0.54
Compound (SMILES): COCCN(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCC1)c1ccc(C)cc1
InChIKey: NDBHJWLMRMGDQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.61, ALogP 3.77, HBA 5, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): COC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C
InChIKey: BDBHTSSTGYLQPB-YFHOEESVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCCC1
InChIKey: LNUWFUJFMZCNET-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 346.46, ALogP 2.46, HBA 5, HBD 0, PSA 68.09, QED 0.86
Compound (SMILES): CCCCNC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIKey: QTECWRMWARDHHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.71, ALogP 2.69, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CSc2c(C)[nH]c3ccccc23)no1
InChIKey: UMOOYIPTKFGRAT-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 301.37, ALogP 3.5, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(CSc2ncccn2)cc1
InChIKey: XDAKTQYHPQWKEF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.4, ALogP 4.16, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: YQXRTLWLDGOXIQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.42, ALogP 2.25, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C(CC(=O)O)C(C)c2ccccc2)cc1
InChIKey: DNJOXPAHVIXJTC-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 327.38, ALogP 3.53, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Oc1nc(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12
InChIKey: RTWLBIQYRTXYDQ-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 402.52, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.55
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1
InChIKey: SHIBUAYBEGGGAX-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 386.48, ALogP 2.48, HBA 5, HBD 2, PSA 90.87, QED 0.83
Compound (SMILES): N#CCSc1nnc(C2CCCCC2)n1-c1ccccc1
InChIKey: HHGOYEIEAAFCPK-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 298.42, ALogP 3.93, HBA 5, HBD 0, PSA 54.5, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: FDZJWKFFTIJLKJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.52, ALogP 2.29, HBA 6, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1
InChIKey: WQPXBACBBSRAAI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.29, ALogP 3.13, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): CCOc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: NZKIRYYFFCLVMR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.44, ALogP 2.51, HBA 5, HBD 0, PSA 76.82, QED 0.79
Compound (SMILES): CCOC(=O)C(NCc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F
InChIKey: BVMQRGWSPWXESZ-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 398.36, ALogP 3.17, HBA 4, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccccc1
InChIKey: AOKUGVUGXJJNMK-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 411.42, ALogP 3.54, HBA 6, HBD 1, PSA 86.24, QED 0.49
Compound (SMILES): Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(F)cc4)c(=N)n(Cc4ccco4)c3nc12
InChIKey: LSNBRXNBIYYOLX-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 464.48, ALogP 3.05, HBA 8, HBD 1, PSA 110.43, QED 0.32
Compound (SMILES): Oc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1F
InChIKey: QYNDVGREMZDINC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.21, ALogP 2.13, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): CCCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: HDLCWSVHCXXRLY-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 421.53, ALogP 4.29, HBA 5, HBD 0, PSA 82.83, QED 0.31
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1
InChIKey: HEICXENIJZTYQI-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.3, ALogP 2.15, HBA 4, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: VNCRVYGEPRXROF-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 441.36, ALogP 6, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIKey: LDBVGHOXBANFDD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.58, ALogP 2.98, HBA 7, HBD 1, PSA 87.64, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1
InChIKey: MATOCSGEKYQOIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.38, ALogP 3.77, HBA 3, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)NCCCNC(=O)COc2ccc(C)cc2)cc1
InChIKey: GPCQHZFSGHEHHO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.45, ALogP 2.38, HBA 4, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(C#N)c2)n1
InChIKey: FTQZHBPNJQFFIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.45, ALogP 2.85, HBA 7, HBD 1, PSA 92.08, QED 0.6
Compound (SMILES): O=c1c2ccccc2nc(Cc2ccccc2)n1-c1cccc(O)c1
InChIKey: HRUINIRLCYCNOL-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 328.37, ALogP 3.68, HBA 4, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: VHGUJJPSJQPMQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.86, ALogP 3.98, HBA 6, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)COCC(=O)O
InChIKey: RSAHPIXHTKIIIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.47, ALogP 3.54, HBA 6, HBD 2, PSA 101.93, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: ABJOISVBEVLEPM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.4, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-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 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): CCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C
InChIKey: XXIGKDPYQWFMFT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.39, ALogP 2.42, HBA 5, HBD 0, PSA 48.93, QED 0.75
Compound (SMILES): O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1)Nc1ccccc1
InChIKey: BKTUXONZAXMHHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 547.69, ALogP 4.79, HBA 10, HBD 2, PSA 114.69, QED 0.24
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: XQFMAOSAMUMPHE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.47, ALogP 1.81, HBA 7, HBD 1, PSA 90.33, QED 0.66
Compound (SMILES): CCOC(=O)CC1(NC(=O)c2cc(COc3cccc(OC)c3)on2)CCCCC1
InChIKey: WDDOTTUXTGKIQE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.47, ALogP 3.65, HBA 7, HBD 1, PSA 99.89, QED 0.62
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1NC(=O)C1=Cc2ccccc2OC1
InChIKey: XMEKEWDWZKUZQW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.54, ALogP 5.46, HBA 5, HBD 2, PSA 85.89, QED 0.45
Compound (SMILES): CCc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1
InChIKey: CHKUGIDCFVWHEU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.52, ALogP 4.51, HBA 6, HBD 0, PSA 55.95, QED 0.48
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PUGWCRNGVMEBIW-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.55, ALogP 1.51, HBA 8, HBD 2, PSA 106.42, QED 0.54
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccco1
InChIKey: QEJWSZQBVQQCHL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.3, ALogP 2.78, HBA 4, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): c1nc2nc3c(c(N4CCOCC4)n2n1)CCCC3
InChIKey: OWEVBHITWQGZKS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.31, ALogP 0.84, HBA 6, HBD 0, PSA 55.55, QED 0.76
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: MLVHWEZVUNHQBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.61, ALogP 5.38, HBA 4, HBD 2, PSA 87.32, QED 0.34
Compound (SMILES): CC(C)(C)Nc1nc2nonc2nc1NC(C)(C)C
InChIKey: TWBDCYFJTMEMRA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.33, ALogP 2.43, HBA 7, HBD 2, PSA 88.76, QED 0.86
Compound (SMILES): COc1cc(CC(C#N)(CO)c2nc3ccccc3[nH]2)ccc1OC(F)F
InChIKey: SETKXOPNXNMGLS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.36, ALogP 3.17, HBA 5, HBD 2, PSA 91.16, QED 0.66
Compound (SMILES): O=C1OCC(C(=O)c2ccc(Cl)cc2)=C1O
InChIKey: SHLRFKKGRZYBLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.63, ALogP 1.89, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: NKAMORHRAJGTNP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.45, ALogP 2.16, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): COc1ccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)cc1
InChIKey: JJAKFXXQFONXPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.46, ALogP 4.95, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: HKYGXOHTEUQMTC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.37, ALogP 1.97, HBA 5, HBD 3, PSA 105.76, QED 0.78
Compound (SMILES): C=C(C)C(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)C(=C)C)c1
InChIKey: NTBIJIRLFRQDKI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.31, ALogP 3.95, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: HUXAFNHFDKKANA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 3.46, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: VIJQEYHQVHJKAP-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 399.45, ALogP 3.17, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CCC(C)Oc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIKey: BGKKGNYGEGSUJV-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 313.4, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Brc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: AXKXYBZBIDIAKM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.29, ALogP 4.24, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CC1CCCO1
InChIKey: CELQNOCWABHQCF-LICLKQGHSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.93, ALogP 4.98, HBA 5, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): Cc1ccccc1OCc1nnc(SCc2cc(O)nc3ccccc23)n1-c1ccccc1
InChIKey: FQCAAJSCPWBCKH-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 454.56, ALogP 5.7, HBA 7, HBD 1, PSA 73.06, QED 0.32
Compound (SMILES): CCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-].Cl
InChIKey: DZTSOZHIYIKBTI-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 281.34, ALogP 2.19, HBA 6, HBD 1, PSA 76.76, QED 0.66
Compound (SMILES): CCNC(=O)n1cc(-n2cncn2)c(-c2ccccc2)n1
InChIKey: MONOJCRTUSPWEI-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 282.31, ALogP 1.71, HBA 6, HBD 1, PSA 77.63, QED 0.79
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)on2)cc1
InChIKey: MLOPTOSXXJYPKZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.38, ALogP 2.3, HBA 8, HBD 1, PSA 95.07, QED 0.68
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1
InChIKey: TZJVUJUAEOVPLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.54, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: CCBNQKADENDQLT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 400.43, ALogP 5.28, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(CCCN3CCOCC3)cc2n(C)c1=O
InChIKey: ZFCGDPQASUVSQZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.46, ALogP 1.43, HBA 7, HBD 0, PSA 61.4, QED 0.67
Compound (SMILES): CCOC(=O)c1nnn2c1nc(N1CCCCC1)c1ccccc12
InChIKey: CESUIKFOJMCHSH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.37, ALogP 2.44, HBA 7, HBD 0, PSA 72.62, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)C(Cc1ccc(Cl)cc1)c1nn[nH]n1
InChIKey: AKICDQBJUYUDMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.8, ALogP 2.83, HBA 5, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): N#Cc1ccc(OS(=O)(=O)c2ccc(-c3ccon3)s2)cc1
InChIKey: BXEVWYKZHJVMCX-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 332.36, ALogP 3.04, HBA 7, HBD 0, PSA 93.19, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ALIVYXMWXKJRRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.38, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F
InChIKey: PAGORPLCSORJSX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.4, ALogP 0.34, HBA 6, HBD 2, PSA 117.95, QED 0.64
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIKey: TVCOBPXJKDLKIX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.37, ALogP 3.2, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: NQMVNYIMBARVFB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.27, ALogP 2.7, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: VLBWOQIBBPYZRO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.34, ALogP 1.97, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): CC(NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: LCPIPIWFUPWHOE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.46, ALogP 1.48, HBA 4, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): COC(=O)C1CC(Cl)CN1c1ncc(C(F)(F)F)cc1Cl
InChIKey: PPEKBMWOZHUDPV-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 343.13, ALogP 3.11, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1
InChIKey: WPYAVSDLLCSZDM-FQEVSTJZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 3.86, HBA 5, HBD 3, PSA 113.18, QED 0.43
Compound (SMILES): CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2
InChIKey: RBYSKEBCXVJVMO-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 375.29, ALogP 2.44, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): NC(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: YUZFGWALNYDIAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.67, ALogP 3.65, HBA 3, HBD 1, PSA 65.21, QED 0.94
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1N
InChIKey: JMLBJOYPNPOBKV-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 237.28, ALogP 2.77, HBA 5, HBD 1, PSA 65.46, QED 0.83
Compound (SMILES): CCOc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
InChIKey: FFLPGYGYPSWSQF-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 305.36, ALogP 2, HBA 6, HBD 1, PSA 92.64, QED 0.68
Compound (SMILES): COc1ccc2c3ncn(CCCn4ccnc4)c(O)c-3nc2c1
InChIKey: ZDGBSRXJLCVYJL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.36, ALogP 2.54, HBA 7, HBD 1, PSA 77.99, QED 0.61