lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)NCc2nnc(S)n2-c2ccc(F)cc2)cc1
InChIKey: MAVOAEYTLRJZNF-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 372.43, ALogP 2.56, HBA 6, HBD 2, PSA 69.04, QED 0.65
Compound (SMILES): Cn1c(SCC(=O)Nc2nc(C(C)(C)C)cs2)nnc1C1CC1
InChIKey: IOFPICJKKOUQMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.5, ALogP 3.18, HBA 7, HBD 1, PSA 72.7, QED 0.84
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIKey: BQYPIJZAVKQBTF-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 388.69, ALogP 4.05, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2ccc(-n3cnnn3)cc2)CC1
InChIKey: WIXNYRNPYLYCJE-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 393.45, ALogP 1.43, HBA 8, HBD 1, PSA 88.41, QED 0.68
Compound (SMILES): C=CCNc1nc(C2(C)CC3(CC(C)OC3=O)C(=O)O2)cs1
InChIKey: IXSBSEMYWIQIBO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 2.22, HBA 7, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NC2CC2)c(C)o1
InChIKey: QKKJAHSIJZZJFQ-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 332.43, ALogP 2.49, HBA 4, HBD 1, PSA 78.19, QED 0.82
Compound (SMILES): Cc1snc(SCC(=O)NN=C(N)COc2ccc(F)cc2)c1C#N
InChIKey: QYFISCUAQLUJAA-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 379.44, ALogP 2.02, HBA 7, HBD 2, PSA 113.39, QED 0.33
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1nc2ccccc2s1
InChIKey: JBTOYBYOWRSEKP-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 517.97, ALogP 4.25, HBA 8, HBD 3, PSA 134.69, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C
InChIKey: KVYHDJXMNKPBIY-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 381.48, ALogP 1.42, HBA 4, HBD 3, PSA 90.12, QED 0.75
Compound (SMILES): CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1
InChIKey: PITQDHHHZHJSFE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.53, ALogP 3.12, HBA 8, HBD 0, PSA 93.18, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1
InChIKey: XFAYRWXDIZIGAQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.39, ALogP 3.22, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CC1CN(c2ccccc2)C(=O)CS1
InChIKey: UYZQGWBTKHNUCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.3, ALogP 2.15, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1
InChIKey: WBOYQZWSXFFNKO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.44, ALogP 4.74, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1
InChIKey: GHADMUTVSXEYDA-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 374.39, ALogP 2.9, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)Cc1ccccc1
InChIKey: USGAGBVIDLUVQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.21, ALogP 3.8, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: YHYZFPQZVPTZDN-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 304.29, ALogP 2.75, HBA 7, HBD 1, PSA 111.16, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(Br)c2nsnc12)N1CCOCC1
InChIKey: OGEBDBPRSXCLNF-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 364.25, ALogP 1.47, HBA 6, HBD 0, PSA 72.39, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccccc2)n(-c2ccc(Br)cc2)n1
InChIKey: SZLWGBFNRNZZGW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.21, ALogP 4.69, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): c1cnc2nc(CSc3nc[nH]n3)cn2c1
InChIKey: AGLKTHYCOIGKIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.27, ALogP 1.14, HBA 6, HBD 1, PSA 71.76, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1ccccc1C
InChIKey: BFLLLYXFKCPRNG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.48, ALogP 4.21, HBA 6, HBD 3, PSA 118.9, QED 0.45
Compound (SMILES): CCN1C(=O)C(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N(CC)C1=O
InChIKey: DZZGDINALYXFNO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.57, ALogP 2.98, HBA 4, HBD 0, PSA 64.17, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: FRFHHSOGFHNAQL-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 367.84, ALogP 3.93, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: LWZKCJJGUJVMLL-GNPCJPGPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.38, ALogP 3.2, HBA 4, HBD 2, PSA 84.67, QED 0.83
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1
InChIKey: RDBCVZFHNOTQII-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 320.39, ALogP 1.79, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CCCCOC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: ZTXQVKJUOIFKBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 4.64, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): COCCNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIKey: CKHCATWZVSMGQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.88, ALogP 3.28, HBA 7, HBD 1, PSA 77.75, QED 0.67
Compound (SMILES): CC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C
InChIKey: JOHPYQQZBNTPHM-JLHYYAGUSA-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 252.4, ALogP 3.56, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1C
InChIKey: DKHZLXXIONJXQG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 339.35, ALogP 2.49, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): O=C(c1cnsn1)N1CCN(c2ccccn2)CC1
InChIKey: WWDZIUDGOAWEQI-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 275.34, ALogP 0.9, HBA 6, HBD 0, PSA 62.22, QED 0.81
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN(C)Cc1ccccc1
InChIKey: ZWUMMSXTXIMIJE-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 420.51, ALogP 3.99, HBA 5, HBD 0, PSA 62.99, QED 0.54
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)C2CCCCC2)c2ccccc2n1
InChIKey: GKWDCDIUUPYSEC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 372.49, ALogP 3.01, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1
InChIKey: UNWAGXXLLQGMDU-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 461.47, ALogP 3.06, HBA 5, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIKey: VKEGBGHZLZJTMI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 3.01, HBA 5, HBD 2, PSA 112.65, QED 0.7
Compound (SMILES): COc1cc(N=C(S)N2CCCCC2C)c(OC)cc1Cl
InChIKey: RIQNQQSKMYSPHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.87, ALogP 4.15, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: WNEZVJYKDVQQQN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.63, ALogP 3.45, HBA 6, HBD 0, PSA 86.96, QED 0.5
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC(=S)N1CCc2ccccc21
InChIKey: MUGYDDVBSUJQOX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.74, ALogP 3.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1
InChIKey: UWKJEJHBPGRKIT-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.5, ALogP 4.38, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1
InChIKey: VOOOYBCZHYEAAU-JXWYJPGRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.04, ALogP 7.84, HBA 3, HBD 0, PSA 29.02, QED 0.24
Compound (SMILES): COC(=O)c1ccc(Oc2nc(Nc3ccccc3)nc(N(C)C)n2)cc1
InChIKey: UBLMAROOUFGLAR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 3.26, HBA 8, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCC3CCCO3)cc2)c(=O)c2ccccc21
InChIKey: PKLJIQBOLSFXCP-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 526.59, ALogP 2.94, HBA 7, HBD 2, PSA 111.43, QED 0.37
Compound (SMILES): COc1ccc(CN=O)c(C(=O)CCNC(C)=O)c1
InChIKey: WLVZUUWIKSBNKY-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 264.28, ALogP 1.67, HBA 5, HBD 1, PSA 84.83, QED 0.6
Compound (SMILES): Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: FTKCJWKPAZRHTL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.64
Compound (SMILES): O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCN1CCOCC1
InChIKey: YORWRCMUVSEZNN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.89, ALogP 2.33, HBA 6, HBD 1, PSA 84, QED 0.71
Compound (SMILES): O=C1NC(c2ccccc2)=C(c2ccc3ccccc3n2)C(c2ccncc2)N1
InChIKey: BYVRVRCADFEDKD-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 378.44, ALogP 4.55, HBA 3, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): CC(C)OC(=O)C(C)Nc1nnc(S)nc1O
InChIKey: JFNNXTZEHRQZCT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.3, ALogP 0.62, HBA 8, HBD 3, PSA 97.23, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)C1
InChIKey: LDBUVANSIMIBLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.58, ALogP 3.93, HBA 7, HBD 0, PSA 89.29, QED 0.36
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: MOIOSXGCTISSAW-WJDWOHSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.54, ALogP 3.4, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1
InChIKey: FEMJHWHPNMXCED-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 440.53, ALogP 3.42, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): O/C(=C\c1nc2ccccc2nc1O)C1CC1
InChIKey: ITKKENDZIPRUDS-GHXNOFRVSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.25, ALogP 2.64, HBA 4, HBD 2, PSA 66.24, QED 0.78
Compound (SMILES): O=C(c1noc2c1CCCC2)N1CCN(c2ccccc2)CC1
InChIKey: NPBQFIDNNHHIAD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 2.52, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): C=CCn1c(C)cc(-c2csc(NC(=O)C3=COCCO3)n2)c1C
InChIKey: NJEGMISHHMRGBA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.42, ALogP 3.24, HBA 6, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: PWLKOZBILFQWHL-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 375.43, ALogP 3.28, HBA 5, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)Nc1nncs1
InChIKey: WMKRJLRISMFCDM-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 25350 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: LXFQBIXTMBFIDN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.5, ALogP 3.98, HBA 7, HBD 0, PSA 75.35, QED 0.38
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)cc1
InChIKey: NZWOAQFEJQOJST-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.57, ALogP 3.75, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: UGWVZEVQSSOVSU-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 328.39, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): C=CCN1C=CC(=O)CC1
InChIKey: ABJCXSXUDSVZMU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 137.18, ALogP 0.96, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1
InChIKey: OQWJTNKPPLFCJH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.47, ALogP 1.97, HBA 6, HBD 1, PSA 76.88, QED 0.81
Compound (SMILES): CN(/C=C1/C(=O)CNC1=O)CCO
InChIKey: WZFCSEVBBUMSFX-WAYWQWQTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.19, ALogP -1.51, HBA 4, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): COc1ccc2c(O)c(C(=O)NCCc3ccc(OC)c(OC)c3)cnc2c1
InChIKey: MCYRLOPNUHGAPO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.42, ALogP 2.94, HBA 6, HBD 2, PSA 89.91, QED 0.65
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)C1CCCCC1
InChIKey: XQUNUTAIHUZEEC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.53, ALogP 1.93, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CCn1c(S)nnc1C(C)NC(=O)c1cccc(C)c1
InChIKey: OJDYDYZAMIAASR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.39, ALogP 2.39, HBA 5, HBD 2, PSA 59.81, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1CCCc2ccccc21
InChIKey: CEBQABUYWIZVHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.3, ALogP 3.28, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: MPSIHTHUEGTEIM-RDGATRHJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69499 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 421.54, ALogP 5.16, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(C3CCCN(C(S)=Nc4cccc(C)c4C)C3)nc2c1
InChIKey: FYQPQJRIFFTINR-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.55, ALogP 5.29, HBA 2, HBD 2, PSA 44.28, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NC1CC1
InChIKey: PIDBJQJAECETRD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.44, ALogP 2.16, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)C2c2cccnc2)c(=O)n(-c2ccccc2)n1C
InChIKey: VLPXJWDEOYIMLQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 545.39, ALogP 4.42, HBA 7, HBD 1, PSA 97.43, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)c1
InChIKey: KZTGZWIYHOCTEC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccccc1
InChIKey: RTXNTIWMRSBTST-DHZHZOJOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.52, ALogP 4.11, HBA 8, HBD 0, PSA 98.69, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)N1CCN(CCc2ccccc2)CC1
InChIKey: IQSFZUYWGSGSKV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 324.42, ALogP 2.7, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Cl)cn2)n1
InChIKey: VVRAFJAFNTZYGV-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 330.72, ALogP 4.06, HBA 5, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc(C)cc1
InChIKey: QNCLFZXGVSRMIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 3.62, HBA 5, HBD 0, PSA 48, QED 0.45
Compound (SMILES): C#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1
InChIKey: DLRMNQIFJNGPLV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 404.37, ALogP 3.86, HBA 6, HBD 1, PSA 80.91, QED 0.51
Compound (SMILES): O=C(NCc1ccccn1)C1CC(c2ccccc2Cl)=NO1
InChIKey: QRNHWSUBKUFYON-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.76, ALogP 2.54, HBA 4, HBD 1, PSA 63.58, QED 0.94
Compound (SMILES): COCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FEYQNBCGUGAEIM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 298.36, ALogP 1.06, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)ccc1C
InChIKey: FQKMWQCFJUGANE-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 381.89, ALogP 3.33, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): Cc1ccn2cc(-c3cccc(NC(=O)C(C)C)c3)nc2c1
InChIKey: SDFRHZKEPMIOKY-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 293.37, ALogP 3.9, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-SNVBAGLBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCC2
InChIKey: RYISEVBTXVQDOD-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 416.89, ALogP 4.89, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)CC1
InChIKey: WEYSXROVYGHCNZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 556.69, ALogP 2.89, HBA 9, HBD 2, PSA 120.66, QED 0.37
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: XYSSMPURIIXGPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.43, ALogP 3.82, HBA 6, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): C=CC[n+]1c(/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc2ccccc21.[Cl-]
InChIKey: BRJMPTZMZGINKM-NBYYMMLRSA-M
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 360.43, ALogP 4.42, HBA 3, HBD 0, PSA 39.41, QED 0.28
Compound (SMILES): CCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl
InChIKey: BEQAVYITPMEFII-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.17, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): COc1ccc(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: JIWWBMGKTVYFKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 4.78, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1
InChIKey: YFMRRFLPRBFSRX-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 462.57, ALogP 2.47, HBA 6, HBD 1, PSA 94.17, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1
InChIKey: ASKPTTCGDAECEL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.05, ALogP 1.74, HBA 7, HBD 0, PSA 99.7, QED 0.56
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)O)c(C)o2)cc1
InChIKey: JICDHFHSRYIQNS-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54688 nM (pChEMBL 4.26200008392334)
Descriptors: MW 307.37, ALogP 2.55, HBA 4, HBD 1, PSA 86.39, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1Cl
InChIKey: VGCWTQGUDWVHSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.25, ALogP 4.63, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1OC
InChIKey: AYSKNCMFZTYNJM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.51, ALogP 2.61, HBA 8, HBD 2, PSA 115.58, QED 0.41
Compound (SMILES): CN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23
InChIKey: GDMPHCZZRWOZAF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.38, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1OC
InChIKey: TYEFIAPQXSAMCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.59, ALogP 4.81, HBA 6, HBD 1, PSA 84.25, QED 0.46
Compound (SMILES): O=C(NC1C(=O)NNC1c1ccccc1)c1ccc(F)cc1
InChIKey: NNIAGAWEDMNQRC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 299.31, ALogP 1.3, HBA 3, HBD 3, PSA 70.23, QED 0.8