lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2oc(=O)c(/C(C)=N/Nc3ccccc3)cc2c1
InChIKey: HJVPBNWXGUDBPN-XDHOZWIPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 3.64, HBA 5, HBD 1, PSA 63.83, QED 0.45
Compound (SMILES): Cc1ccccc1/N=C1\SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: FQGBDPHXOXAZAV-ZZEZOPTASA-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 386.48, ALogP 2.42, HBA 5, HBD 1, PSA 82.08, QED 0.81
Compound (SMILES): Cc1cc(C)c(COc2ccc(/C=N/n3c(C)nnc3S)cc2)c(C)c1
InChIKey: MVBLHQXKSMEMKG-SRZZPIQSSA-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 366.49, ALogP 4.26, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): Nc1nonc1C(=O)NCC/N=C/c1ccccc1O
InChIKey: XMJOFEFHNWWUQZ-VGOFMYFVSA-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 275.27, ALogP 0.21, HBA 7, HBD 3, PSA 126.63, QED 0.53
Compound (SMILES): Oc1ccc(Cl)cc1/N=C/c1c[nH]nc1O
InChIKey: OFHRJTPTTRSISE-UUILKARUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.65, ALogP 2.22, HBA 4, HBD 3, PSA 81.5, QED 0.7
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(=S)NC1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: CBEVXLDJMGRSIS-SDXDJHTJSA-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 386.43, ALogP 3.7, HBA 6, HBD 2, PSA 93.29, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\c1cccnc1
InChIKey: UHKLSNBEFVOBMA-JYRVWZFOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.26, ALogP 1.94, HBA 4, HBD 1, PSA 63.58, QED 0.61
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: UNHSCZFCAOGXRD-SRZZPIQSSA-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 381.85, ALogP 4.42, HBA 7, HBD 1, PSA 69.1, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1CCCCC1
InChIKey: YWFZWWKDPLNMRX-OQLLNIDSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.31, ALogP 2.33, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): CC(C)Cn1c(N)c(/C=N/NC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIKey: BHGZORLZELTIRI-DNTJNYDQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.83, ALogP 1.2, HBA 7, HBD 2, PSA 111.48, QED 0.6
Compound (SMILES): Fc1cccc(Cl)c1/C=N/Nc1ccccn1
InChIKey: DFIAVYFHNNUKLR-LZYBPNLTSA-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 249.68, ALogP 3.32, HBA 3, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1
InChIKey: AQTIHKMFJBGAEE-WPWMEQJKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.49, ALogP 4.93, HBA 2, HBD 2, PSA 57.25, QED 0.37
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1
InChIKey: VXXJVSUWPNGYRP-XQNSMLJCSA-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 443.53, ALogP 3.36, HBA 6, HBD 2, PSA 113.93, QED 0.66
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3)C1=O)C2(C)C
InChIKey: DLWSXWSJZBRGFI-JAIQZWGSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.55, ALogP 3.4, HBA 5, HBD 1, PSA 61.77, QED 0.37
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: ISSSHYLVLSARCH-LOBCTCGSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.53, ALogP 4.2, HBA 8, HBD 1, PSA 119.49, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3cccnc3)CC2)cc1
InChIKey: GVJSZUFBVDOPNX-STZFKDTASA-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 401.49, ALogP 0.85, HBA 6, HBD 1, PSA 94.97, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)C1COc2ccccc2O1
InChIKey: QWWCJHYBLNESQU-FYJGNVAPSA-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 367.41, ALogP 1.81, HBA 6, HBD 1, PSA 72.39, QED 0.66
Compound (SMILES): O=C(N/N=C\c1ccc2c(c1)OCO2)c1cncc(Br)c1
InChIKey: AKECINLGBITRFT-ZWSORDCHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.16, ALogP 2.34, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): COc1ccc(/C=N/c2nc3ccccc3n2CCN2CCCCC2)cc1OC
InChIKey: ANIHURQLTHZYBK-JJIBRWJFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.5, ALogP 4.29, HBA 6, HBD 0, PSA 51.88, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: JUFPSCRQOPMVJI-UDWIEESQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.36, ALogP 2.33, HBA 6, HBD 1, PSA 97.07, QED 0.49
Compound (SMILES): C/C=N/NC(=O)CCCC(=O)N/N=C/C
InChIKey: FPXIELDDGNEYJZ-HULALXFYSA-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 212.25, ALogP 0.4, HBA 4, HBD 2, PSA 82.92, QED 0.49
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: YGUIHSXMKXVTAA-WSDLNYQXSA-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 452.5, ALogP 2.9, HBA 11, HBD 2, PSA 146.34, QED 0.31
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1ccccc1Cl
InChIKey: ILJZYDLLTVZADC-KNTRCKAVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.77, ALogP 3.81, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1c(/C=N/NC(N)=O)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: HMNHCEUYKGXQEX-UFFVCSGVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.34, ALogP 2.62, HBA 4, HBD 2, PSA 88.96, QED 0.43
Compound (SMILES): Cc1cc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)ccc1Cl
InChIKey: OAUQQDBWNOWDCB-WSDLNYQXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.87, ALogP 4.71, HBA 3, HBD 1, PSA 50.69, QED 0.58
Compound (SMILES): CCn1ncc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1C
InChIKey: ZZEGVFCTADWKGV-FRKPEAEDSA-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 300.32, ALogP 1.7, HBA 6, HBD 1, PSA 77.74, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C
InChIKey: LUMAJUALRGQVLJ-UFFVCSGVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.35, ALogP 3.9, HBA 4, HBD 2, PSA 68.87, QED 0.4
Compound (SMILES): C(\CCc1ccccc1)=N/Nc1nc2ccccc2[nH]1
InChIKey: NDQGQIWPGMQPNJ-SFQUDFHCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.33, ALogP 3.59, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc(C(=O)O)cc3)o2)cc1
InChIKey: PCJWZEKOMFNPKQ-RGVLZGJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.4, ALogP 2.74, HBA 6, HBD 3, PSA 134.99, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N\Nc2ccccn2)c1O
InChIKey: QKWBKFITWDRUPK-CHHVJCJISA-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 292.68, ALogP 2.79, HBA 6, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-]
InChIKey: CCISTABPXVHTBI-NMWGTECJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.48, ALogP 4.11, HBA 6, HBD 1, PSA 110.9, QED 0.48
Compound (SMILES): CC(/C=N/NC(=O)c1ccc2[nH]c(C)nc2c1)=C\c1ccccc1
InChIKey: VUYLXJHXSXPKHJ-TVXDCWTGSA-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 318.38, ALogP 3.69, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CCOC(=O)C(/C=N/c1cccnc1Oc1ccc(C)c2c1CCC2)=C(\O)OCC
InChIKey: XYWMROSZRFNQHA-JRCDNJKWSA-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 410.47, ALogP 4.74, HBA 7, HBD 1, PSA 90.24, QED 0.29
Compound (SMILES): CCn1c(=O)cc(C(=O)OC)s/c1=N\c1ccc(F)c(F)c1
InChIKey: MTGPUUYYQGFVJP-VKAVYKQESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.32, ALogP 2.23, HBA 6, HBD 0, PSA 60.66, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)c2nnc(N/N=C\c3ccc(O)cc3)nc2[nH]1
InChIKey: IBKRVZMRMWVJKF-ACAGNQJTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.25, ALogP -0.45, HBA 8, HBD 4, PSA 149.01, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)s1
InChIKey: HUTIQFNMDMVQLK-CXUHLZMHSA-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 283.36, ALogP 2.96, HBA 5, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/CC(C)C
InChIKey: OWMIYCJSWBIBMW-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.78, ALogP 3.61, HBA 4, HBD 1, PSA 50.41, QED 0.87
Compound (SMILES): Cc1ccccc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: XKSRUXMJHGMEKR-XDJHFCHBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CCCNC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccccn1
InChIKey: VWFNYHAUGFHPFX-VCHYOVAHSA-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 305.34, ALogP 0.43, HBA 5, HBD 3, PSA 112.55, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)c3ccc(Br)cc3)CC2)=C(O)C1
InChIKey: SYBSUOAPGHXAQS-BUVRLJJBSA-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 462.39, ALogP 3.48, HBA 5, HBD 1, PSA 73.21, QED 0.68
Compound (SMILES): COc1ccc(OC)c2c1s/c(=N\C(=O)C(C)(C)C)n2C
InChIKey: AGDCWSWZMAYUTP-PEZBUJJGSA-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 308.4, ALogP 2.73, HBA 5, HBD 0, PSA 52.82, QED 0.86
Compound (SMILES): C/C(=N\NC(N)=O)c1ccc(Cl)cc1
InChIKey: NRVQPAZCFBJKNE-WUXMJOGZSA-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 211.65, ALogP 1.73, HBA 2, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)sc2N)cc(OC)c1OC
InChIKey: ZBPVIFHCMHQGBO-FSJBWODESA-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 411.48, ALogP 3.79, HBA 7, HBD 2, PSA 95.17, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCCCC2)ccc1O
InChIKey: HAKSHJLLSPIBFO-SFQUDFHCSA-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 = 3053 nM (pChEMBL 5.510000228881836)
Descriptors: MW 305.38, ALogP 1.73, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: SCQIRFDSLIOTGP-DHRITJCHSA-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 438.43, ALogP 4.01, HBA 6, HBD 2, PSA 96.59, QED 0.43
Compound (SMILES): Cl.Nc1nonc1C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: KGHQNRBNPIQHTL-GAYQJXMFSA-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 326.11, ALogP 0.88, HBA 7, HBD 3, PSA 126.63, QED 0.57
Compound (SMILES): COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1O
InChIKey: WDHBIANOOALAIX-GIJQJNRQSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c1O
InChIKey: MTGFVRLOUBGPDL-UFWORHAWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.79, ALogP 2.77, HBA 6, HBD 2, PSA 88.22, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/O)ccc21
InChIKey: FTCBKTWYMQRPFV-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.29, ALogP 3.62, HBA 3, HBD 1, PSA 37.52, QED 0.41
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1
InChIKey: RRFMNHDDPCWBOG-MTJSOVHGSA-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 398.38, ALogP 1.39, HBA 7, HBD 2, PSA 132.16, QED 0.43
Compound (SMILES): COc1ccc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c2ccccc12
InChIKey: RWHSKYOYQJWJBT-SRZZPIQSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.36, ALogP 3.13, HBA 4, HBD 2, PSA 87.31, QED 0.56
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccn1
InChIKey: LMNSIDFBLDEQGO-ATJXCDBQSA-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 396.47, ALogP 3.26, HBA 6, HBD 1, PSA 91.73, QED 0.76
Compound (SMILES): CSc1ccc(/C=N/n2c(C)nnc2C)cc1
InChIKey: UXBGDDAQUJBQIK-MDWZMJQESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.34, ALogP 2.5, HBA 5, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccco2)[nH]n1
InChIKey: XMUNOEDGXUCLNR-FMDPHQNASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.35, ALogP 2.41, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/c2cc3c(cc2Br)OCCO3)c1
InChIKey: CTAWGNGDUJTOAT-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.17, ALogP 3.88, HBA 5, HBD 0, PSA 73.96, QED 0.47
Compound (SMILES): COc1ccc(/C=N/C(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UGPNXGYAEZANPN-VCHYOVAHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.12, HBA 6, HBD 2, PSA 105.19, QED 0.46
Compound (SMILES): C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1
InChIKey: NMGRXHBZEDQNLD-ZMOGYAJESA-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 436.54, ALogP 3.33, HBA 8, HBD 3, PSA 104.43, QED 0.19
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1
InChIKey: XEORZAAZNMLCQY-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.19, ALogP 3.22, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): CCCCCCCCC(=O)N/N=C(\C)c1ccc(O)cc1O
InChIKey: CEMBSTLLGHLHQG-QGOAFFKASA-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 306.41, ALogP 3.69, HBA 4, HBD 3, PSA 81.92, QED 0.37
Compound (SMILES): CC1CCC/C(=N\NC(=O)COc2ccccc2Cl)C1
InChIKey: XSDWOEPZVJMBBV-SFQUDFHCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.78, ALogP 3.4, HBA 3, HBD 1, PSA 50.69, QED 0.87
Compound (SMILES): C/C(=N/Cc1ccccc1)C1=C(O)OC(C)C1=O
InChIKey: GADSISTZCRABPM-DHDCSXOGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.28, ALogP 2.4, HBA 4, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): CCCC/C(C)=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: BATZFWUTFPTPJK-HAVVHWLPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 360.46, ALogP 4.84, HBA 4, HBD 1, PSA 59.28, QED 0.48
Compound (SMILES): COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O
InChIKey: GMWIDZVRQDWHSY-OQLLNIDSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.28, ALogP 2.76, HBA 6, HBD 2, PSA 96.99, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)c(C)o1
InChIKey: CUHGQRBBHUAEDU-GIJQJNRQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.32, ALogP 3.14, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1
InChIKey: CMLWMUUNECBXEM-SFQUDFHCSA-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 297.31, ALogP 3.06, HBA 4, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccco1
InChIKey: UKJJPWCLBHICAX-CUQLSPFUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.38, ALogP 3.38, HBA 7, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccncc1
InChIKey: DROBBAOUJNKWAZ-LDADJPATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 1.95, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1
InChIKey: VZMCGFXEOVIGQX-RIYZIHGNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.28, ALogP 1.09, HBA 7, HBD 1, PSA 107.78, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1Br)c1ccc(N2CCOCC2)cc1
InChIKey: OCVVZTYNKULKEE-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.29, ALogP 3.44, HBA 4, HBD 1, PSA 53.93, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: QCACHESLGOOCFX-PXLXIMEGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1
InChIKey: MSIQPEIRXOWYLY-RGVLZGJSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.46, ALogP 2.53, HBA 8, HBD 2, PSA 101.63, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)c1cccnc1
InChIKey: RPZWZSYMWZPNOM-NTEUORMPSA-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 245.31, ALogP 2.3, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: OZSYAFJGTUQOHM-MYYYXRDXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): C=CCNC(=S)/N=c1\sccn1C
InChIKey: WROOCHFCOMMYDE-NTMALXAHSA-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 213.33, ALogP 1.05, HBA 3, HBD 1, PSA 29.32, QED 0.59
Compound (SMILES): COc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KIXTYGMDYRDOAU-CXUHLZMHSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.29, ALogP 2.07, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(/C=C/c1ccco1)=NCC2.O=S(=O)(O)O
InChIKey: NSXYDHODBWHWRR-IPZCTEOASA-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 283.33, ALogP 3.36, HBA 4, HBD 0, PSA 43.96, QED 0.86
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc(F)cc2)/c(=N/Cc2ccc(F)cc2)s1
InChIKey: LNMBXARMYXZWTL-ATJXCDBQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.42, ALogP 3.12, HBA 6, HBD 0, PSA 60.66, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2O)n1
InChIKey: NVGCDJZHZBZZAY-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.33, ALogP 1.98, HBA 7, HBD 1, PSA 81.12, QED 0.75
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)CNc1ccccc1C
InChIKey: RBVMJKCDLYQNES-YOTIAXBGSA-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 297.36, ALogP 3.21, HBA 4, HBD 2, PSA 66.63, QED 0.64
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: RGBPNWBXKNLZKH-LZYBPNLTSA-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 267.29, ALogP 2.42, HBA 5, HBD 3, PSA 86.19, QED 0.5
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1
InChIKey: VSGZVEUBAAEZPM-JFQJCAQQSA-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 318.21, ALogP 2.63, HBA 5, HBD 2, PSA 70.4, QED 0.3
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccccc2)CC1
InChIKey: XOCKMWWPRNBSDR-KOEQRZSOSA-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 462.51, ALogP 2.67, HBA 8, HBD 1, PSA 117.1, QED 0.33
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1C
InChIKey: CGOZCMXITNVFLP-QGMBQPNBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.31, ALogP 4.15, HBA 4, HBD 2, PSA 54.24, QED 0.48
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(C)cc(O)n2)ccc1O
InChIKey: LWVFJKCVSACKGN-OVCLIPMQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.31, ALogP 2.04, HBA 7, HBD 3, PSA 99.86, QED 0.57
Compound (SMILES): CCOc1ccc(/C=N/OCC(=O)NCc2cccs2)cc1
InChIKey: NQYWVGQZAZEETF-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 2.81, HBA 5, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccco1
InChIKey: MOYROPUYGGGBOL-LICLKQGHSA-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 267.29, ALogP 2.91, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: FXMBLXDFDWYVCF-PNHLSOANSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.62, ALogP 4, HBA 7, HBD 1, PSA 107.41, QED 0.37
Compound (SMILES): CC1=NC(C)=C(C(=O)OCCNC(=O)c2ccccc2O)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)OCC1CCCO1
InChIKey: UCGVPQZIODJFHF-XLVZBRSZSA-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 565.58, ALogP 4.07, HBA 10, HBD 3, PSA 169.82, QED 0.13
Compound (SMILES): COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1O
InChIKey: KLVAFTQITXBMCX-VIZOYTHASA-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 320.4, ALogP 2.9, HBA 8, HBD 2, PSA 90.53, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC
InChIKey: XGTKVTPOUHKACF-YDZHTSKRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.41, ALogP 3.35, HBA 6, HBD 2, PSA 110.36, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XBUKIBKBTIDLEL-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.41, ALogP 3.37, HBA 8, HBD 1, PSA 133.02, QED 0.19
Compound (SMILES): Cc1cc(N/N=C\c2ccccc2)nc(-c2ccccc2O)n1
InChIKey: XMUSWTOMQQMHNO-UNOMPAQXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.35, ALogP 3.6, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1O
InChIKey: BKGJQOWUFHIBRQ-VIZOYTHASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.31, ALogP 0.36, HBA 6, HBD 3, PSA 112.38, QED 0.54
Compound (SMILES): NC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1Br
InChIKey: VJOMMDFKASSPNP-GIJQJNRQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.18, ALogP 2.67, HBA 4, HBD 2, PSA 93.78, QED 0.38