lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C#N)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: OZQCYOYQFGLYES-KZNAEPCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.53, ALogP 1.13, HBA 6, HBD 1, PSA 116.57, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CC1
InChIKey: DGMNXRTWSNWYGA-KZNAEPCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.51, ALogP 0.89, HBA 6, HBD 1, PSA 116.57, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CCC1
InChIKey: UGKQURIUVDUIOT-GUDVDZBRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.54, ALogP 1.28, HBA 6, HBD 1, PSA 116.57, QED 0.73
Compound (SMILES): CCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1
InChIKey: YRRVBNFMMJDGSK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 335.49, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCCCCCCN(CC)CC#CCOCc1ccc(Cl)cc1
InChIKey: QSZCBTWTEDQPQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.92, ALogP 5.15, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CCCCN(CC)CC#CCOCc1ccc(Cl)cc1
InChIKey: CUMBVUIXGKSPDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 7372 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.84, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCCCCCCN(CC)C/C=C/Cc1ccccc1
InChIKey: IEBPXKBSRQKVOZ-ACCUITESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CCCCN(CC)C/C=C/CCc1ccc(Cl)cc1
InChIKey: QQBMAFBWNFHLAI-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 279.86, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CCCCCCCN(CC)C/C=C/CCc1ccc(Cl)cc1
InChIKey: NVODJKPZVVTZTH-DHZHZOJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.94, ALogP 6.12, HBA 1, HBD 0, PSA 3.24, QED 0.33
Compound (SMILES): CCCCCCCN(CC)C/C=C\Cc1ccccc1
InChIKey: IEBPXKBSRQKVOZ-QBFSEMIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CCCCCCC[N+](CC)(CC)C/C=C/Cc1ccc(Cl)cc1.[I-]
InChIKey: OZXGGCWDPHSMME-VHPXAQPISA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 336.97, ALogP 6.27, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCCc1ccccc1
InChIKey: HDFVTYIXUIHWKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.48, ALogP 5.3, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
InChIKey: XRXXKWOKXISVCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 309.93, ALogP 5.96, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): CCCCN(CC)CCCCCc1ccc(Cl)cc1
InChIKey: GAWCNJQDYZNJFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.87, ALogP 5.17, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCCCCCN(CC)CCCCCc1ccc(Cl)cc1
InChIKey: VTGKTNLOQSITFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 323.95, ALogP 6.35, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): CCCCCCCN1CCC(Cc2ccccc2)CC1
InChIKey: OHURDJQWYDKLIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 273.46, ALogP 4.91, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCCCCCN1CCC(C(=O)c2ccccc2)CC1
InChIKey: ZPLLBOLUKODNHA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 287.45, ALogP 4.55, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): CCCCCCCN(CC)CC#Cc1ccc(Cl)cc1
InChIKey: PBODHXFMUIPZFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 291.87, ALogP 4.98, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: CEWPPNWAHCMRQR-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.93, ALogP 5.52, HBA 0, HBD 0, PSA 0, QED 0.32
Compound (SMILES): CCCCN(CC)CC#CCc1ccccc1
InChIKey: UNBAVXQJLYRUID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 229.37, ALogP 3.35, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCCCCCCN(CC)CC#CCc1ccccc1
InChIKey: OITQGXHZUBWLHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 3543 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.45, ALogP 4.52, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): CCCCN(CC)CC#CCc1ccc(Cl)cc1
InChIKey: ZPWJAKYMHMTBOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 263.81, ALogP 4.01, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1
InChIKey: KEZOVZZFBZURGR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 305.89, ALogP 5.18, HBA 1, HBD 0, PSA 3.24, QED 0.45
Compound (SMILES): CCCCN(CC)CC#CCc1ccc(C)cc1
InChIKey: XEXUCDXRKXCIPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 243.39, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCCCCCN(CC)CC#CCc1ccc(C)cc1
InChIKey: PBFPECZFSDCHOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 285.48, ALogP 4.83, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): CCCCCCCN(CC)CC#CC(c1ccccc1)c1ccccc1
InChIKey: JAQALBAETFFRFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.55, ALogP 6.11, HBA 1, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CCCCCCCN(CC)CC#CCCc1ccccc1
InChIKey: RHNQFLPJAGLPKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 4394 nM (pChEMBL 5.360000133514404)
Descriptors: MW 285.48, ALogP 4.91, HBA 1, HBD 0, PSA 3.24, QED 0.44
Compound (SMILES): CCCCN(CC)CC#CCCc1ccc(Cl)cc1
InChIKey: YGAFPUBJDDBYJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 6007 nM (pChEMBL 5.21999979019165)
Descriptors: MW 277.84, ALogP 4.4, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1
InChIKey: RCOGVNCOSVMVBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 319.92, ALogP 5.57, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CCCCN(CC)CC#CCCc1ccc(C)cc1
InChIKey: MIVAROCCNIPHFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 257.42, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCCCCCN(CC)CC#CCCc1ccc(C)cc1
InChIKey: IDPOUPRRNBWNGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 299.5, ALogP 5.22, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1
InChIKey: MWUIPCMAANJBDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 273.81, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCN(CC)CC#CCOc1ccc(Cl)cc1
InChIKey: ZEEJKDFLVSPYEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 14443 nM (pChEMBL 4.840000152587891)
Descriptors: MW 279.81, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1
InChIKey: OAAXUVBOELLOHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 321.89, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCCCN(CC)C/C=C/c1ccc(Cl)cc1
InChIKey: NENCJMRSORXQRK-VOTSOKGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 251.8, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCCCCCN(CC)C/C=C/c1ccc(Cl)cc1
InChIKey: KNBLIWVXPBVCRS-MDZDMXLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 293.88, ALogP 5.65, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CCCCN(CC)C/C=C/Cc1ccc(Cl)cc1
InChIKey: CRELBWSCLIVRDF-VOTSOKGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 265.83, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCCCCCCN(CC)C/C=C/Cc1ccc(Cl)cc1
InChIKey: RDBQYAIRRCCEQW-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 307.91, ALogP 5.73, HBA 1, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CCCCCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1
InChIKey: CHZPPTXHWFINSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): O=C(COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12)N1CCOCC1
InChIKey: GOSNNLWOJQYMIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.86, ALogP 3.26, HBA 6, HBD 0, PSA 78.21, QED 0.56
Compound (SMILES): O=c1cc(CN2CCOCC2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: OWEFKNHQMSORNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.85, ALogP 3.86, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): COc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: JNGHBRLOUNIGMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 3.38, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: BWPGTNSSIPXFOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 300.28, ALogP 3.52, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: YKXFPOCPPNXZTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 316.74, ALogP 4.03, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12
InChIKey: UBIZKWJHKSESMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 361.19, ALogP 4.14, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): CCOc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: YODJKXPMZJRJCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 296.32, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): CCOc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: TXAPFKROHHPRHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.31, ALogP 3.91, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): CCOc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: KJOFGFZOQFYTIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 330.77, ALogP 4.42, HBA 4, HBD 0, PSA 48.67, QED 0.65
Compound (SMILES): CCOc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12
InChIKey: WNJBKBZSHOJGCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.22, ALogP 4.53, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): CCCOc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: VAXNSAMEVDFDQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 310.35, ALogP 4.16, HBA 4, HBD 0, PSA 48.67, QED 0.64
Compound (SMILES): CCCOc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: LDTGRZIMMWIAHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.34, ALogP 4.3, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CCCOc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: FRZPBAYHSOGCGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 344.79, ALogP 4.81, HBA 4, HBD 0, PSA 48.67, QED 0.6
Compound (SMILES): CCCOc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12
InChIKey: RGLPPVISQMFGHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 389.25, ALogP 4.92, HBA 4, HBD 0, PSA 48.67, QED 0.56
Compound (SMILES): CC(C)Oc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JNQQHDOQWCVKPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 344.79, ALogP 4.81, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): COCOc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: BIIPRLCVVWNTNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.77, ALogP 4.01, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): CSCOc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: BAOIPKDJQVVWJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 362.83, ALogP 4.72, HBA 5, HBD 0, PSA 48.67, QED 0.47
Compound (SMILES): N#CCOc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: BQNFRZXNRCDKHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.75, ALogP 3.93, HBA 5, HBD 0, PSA 72.46, QED 0.66
Compound (SMILES): O=c1cc(Oc2ccccc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: WNZLLAFVGGSZKB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 378.81, ALogP 5.82, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CNc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: QHHPIZDXSWWATE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 315.76, ALogP 4.07, HBA 4, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCNc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: YEPIVZHQKPQDAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 329.78, ALogP 4.46, HBA 4, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): CC(C)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: UQDICFCODGOZLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 343.81, ALogP 4.85, HBA 4, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): O=c1cc(Nc2ccccc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: JHDGSMHUAXXZQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 377.83, ALogP 5.77, HBA 4, HBD 1, PSA 51.47, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: IAJJQWGFMVPJSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.77, ALogP 3.98, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): CCOC(=O)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: PIXFHZMLXYDYIV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 373.79, ALogP 4.59, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): CCNC(=O)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: CRPZYXVJHAFJRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 372.81, ALogP 4.17, HBA 4, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): CC(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: SZFIHKIRINEKEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.78, ALogP 3.99, HBA 5, HBD 0, PSA 65.74, QED 0.62
Compound (SMILES): O=C(O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: XEYOWMBOBIBKKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 360.75, ALogP 3.49, HBA 5, HBD 1, PSA 85.97, QED 0.68
Compound (SMILES): CCOC(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: MIEHRHRAWTXBFQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 388.8, ALogP 3.97, HBA 6, HBD 0, PSA 74.97, QED 0.45
Compound (SMILES): NC(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: GLNKGTPRCAPYNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 359.76, ALogP 2.89, HBA 5, HBD 1, PSA 91.76, QED 0.68
Compound (SMILES): NC(=O)COc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12
InChIKey: WAIUJPKKHUQWME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.22, ALogP 3, HBA 5, HBD 1, PSA 91.76, QED 0.64
Compound (SMILES): CNC(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: RXXLBNYYQFOPQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 373.79, ALogP 3.15, HBA 5, HBD 1, PSA 77.77, QED 0.67
Compound (SMILES): CN(C)C(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ZHHFJFCUBIQSQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.82, ALogP 3.49, HBA 5, HBD 0, PSA 68.98, QED 0.61
Compound (SMILES): O=C(COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12)N1CCCCC1
InChIKey: MJKYBAFFFSXRAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 427.88, ALogP 4.42, HBA 5, HBD 0, PSA 68.98, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: HZFLKVRMMUIWOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 286.71, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: CEUAFXNBXPUUQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.77, ALogP 4.59, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: UXHZZPYWXOPYIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.71, ALogP 5.04, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): O=c1cc(Cl)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: RRVAUXSWYWFCBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.16, ALogP 4.68, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O=c1cc(CCl)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: WGEZPSXGFOLSFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.19, ALogP 4.76, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): O=c1cc(CCl)c2ccc(OCc3cccc(Br)c3)cc2o1
InChIKey: GCVQPKZTIVRHFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.64, ALogP 4.87, HBA 3, HBD 0, PSA 39.44, QED 0.48
Compound (SMILES): O=c1cc(O)c2ccc(OCc3cccc(F)c3)cc2o1
InChIKey: LYZJIFOHMQNDSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 286.26, ALogP 3.22, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(O)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: VSFANZAEWLHRFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.71, ALogP 3.73, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(O)c2ccc(OCc3cccc(Br)c3)cc2o1
InChIKey: YJTFZFPAMPOBKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 347.16, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: YLBNNRSIJXPIPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 301.73, ALogP 3.61, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): CC(=O)c1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: RESBUGNNNRVTOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.75, ALogP 4.23, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): O=C(O)c1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: IBEHOYYOSXKTLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.72, ALogP 3.72, HBA 4, HBD 1, PSA 76.74, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JNPSWSUYGSCWBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.78, ALogP 4.2, HBA 5, HBD 0, PSA 65.74, QED 0.5
Compound (SMILES): NC(=O)c1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: HNJASAPTKWCDFQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 329.74, ALogP 3.12, HBA 4, HBD 1, PSA 82.53, QED 0.75
Compound (SMILES): N#Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: KHVQZCDVUMAZCK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 311.72, ALogP 3.9, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): O=c1cc(/C=N/O)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: HPEPPVMUKLOKRG-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.74, ALogP 3.83, HBA 5, HBD 1, PSA 72.03, QED 0.34
Compound (SMILES): O=c1cc(CO)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: XRPPQEKQBAAYCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.74, ALogP 3.52, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(CO)c2ccc(OCc3cccc(Br)c3)cc2o1
InChIKey: OMUDBOMCBPBJSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.19, ALogP 3.63, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CC(O)c1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: DETWBNHUPBJSGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.77, ALogP 4.08, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GKDTZTCVQUDIOK-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ccccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GVQUSRSCPJNPOL-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ccccc2n1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: QERNMSGBMMVSQD-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 1.92, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccnc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: OFLGWKIFGAMWIV-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 281.36, ALogP 1.92, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ncccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: LOQQANAIGUGLLV-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 1.92, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: WGSRQACPYHEAPQ-WQHKCSCPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 204.29, ALogP -0.51, HBA 3, HBD 1, PSA 49.41, QED 0.63