lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 receptor (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of N-terminal peptide (DYKDDDD)-tagged HER2 (unknown origin) expressed in baculovirus system using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal peptide (DYKDDDD)-tagged EGFR (unknown origin) expressed in baculovirus system using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR beta (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Platelet-derived growth factor subunit A (SINGLE PROTEIN), Homo sapiens
UniProt: P04085
Assay: Inhibition of PDGFR alpha (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of N-terminal FLAG-tagged wild type C-RAF (unknown origin) expressed in baculovirus system using GST-MEK1(K96R) as substrate after 20 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged wild type BRAF (unknown origin) expressed in baculovirus system using GST-MEK1(K96R) as substrate after 20 mins
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF V600E mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-4-oxobutyl)(methyl)carbamoyl)phenyl)-3-imino-3H-xanthene-4,5-disulfonic acid from pirin (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: In Vitro Inhibition Assay: MEK phosphorylation inhibition activity.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to wild-type human partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wild type partial length RIPK3 (M1/Q307) expressed in bacterial expression system assessed as dissociation constant by biochemical assay
Measurement: Kd = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human RIPK3 using MBP as substrate by [gamma33-ATP] based radiometric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) by ADP-GlO assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1ccc(Nc2ccnc3ccccc23)cc1
InChIKey: MIVZAUUBMZYYER-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 481.56, ALogP 7.52, HBA 5, HBD 3, PSA 78.94, QED 0.23
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4cc(C)nc(N)n4)cc3)cc2)nc(N)n1
InChIKey: HQIGTSYWJONWMK-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 441.5, ALogP 3.79, HBA 9, HBD 5, PSA 156.76, QED 0.3
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc2)nc(N)n1
InChIKey: LYBFHWMXJBZNBI-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): Cc1cc(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)c2)nc(N)n1
InChIKey: GRGNBXUBKBUEDX-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CycA (unknown origin) using histone H1 as substrate after 20 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/CycB (unknown origin) using histone H1 as substrate after 20 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccccc2)CC1
InChIKey: OJRDPGPSJAPOJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 332.43, ALogP 1.05, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KGVVJMBTDWUHCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.44, ALogP 0.78, HBA 7, HBD 1, PSA 97.99, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCC(Cc2ccccc2)CC1
InChIKey: CXCMAMCBVCJXQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.44, ALogP 2.19, HBA 4, HBD 1, PSA 76.29, QED 0.93
Compound (SMILES): Cc1cc(C)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: SROYSONGEQSTTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 252.3, ALogP 0.53, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): Cc1nn(-c2ccncc2S(N)(=O)=O)c(C)c1C
InChIKey: VIGRGTWPXDVYDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 266.33, ALogP 0.84, HBA 5, HBD 1, PSA 90.87, QED 0.87
Compound (SMILES): CCCCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: CKSYHALTDNVTKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 308.41, ALogP 1.87, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CCOC(=O)CCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: IARJJKKHWWYUSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.42, ALogP 1.03, HBA 7, HBD 1, PSA 117.17, QED 0.78
Compound (SMILES): CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: ZCMUSNXJUORREU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 280.35, ALogP 1.04, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CSc1nc(N)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: VPPAXTRQUWCOJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 286.34, ALogP -0.39, HBA 8, HBD 2, PSA 129.78, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2)CC1
InChIKey: BOUAJWCHBMKELU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.4, ALogP 1.06, HBA 5, HBD 1, PSA 79.53, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BBKFOQCRDAHPDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.85, ALogP 1.71, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: QVROIEXRBSTOIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 336.39, ALogP 1.19, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2F)CC1
InChIKey: BTRGXXLRTXHSFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 336.39, ALogP 1.19, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KERVCQQPIQCZTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 387.29, ALogP 2.36, HBA 5, HBD 1, PSA 79.53, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(c2ccncc2S(N)(=O)=O)CC1
InChIKey: NKDFYJLFMUNEAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.43, ALogP 1.06, HBA 6, HBD 1, PSA 88.76, QED 0.89
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3ccncc3S(N)(=O)=O)CC2)c1
InChIKey: GHVYIQQILVQRTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 346.46, ALogP 1.67, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1
InChIKey: VCAZFWVXVKEZAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 319.39, ALogP 0.45, HBA 6, HBD 1, PSA 92.42, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ncccn2)CC1
InChIKey: DNYJMYWRVNNZKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 320.38, ALogP -0.15, HBA 7, HBD 1, PSA 105.31, QED 0.84
Compound (SMILES): CC(C)c1ccc(O)c(Cn2c(-c3ccccc3)nc3c(O)c(O)c(O)cc3c2=O)c1
InChIKey: UGGKGLCTXKBKQS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 418.45, ALogP 4.06, HBA 7, HBD 4, PSA 115.81, QED 0.37
Compound (SMILES): CCCCNC(=O)c1cc(O)c(O)c(O)c1NC(=O)c1ccccc1
InChIKey: IWZMHFXKLAUBEP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.37, ALogP 2.59, HBA 5, HBD 5, PSA 118.89, QED 0.31
Compound (SMILES): O=C(Nc1c(C(=O)NCc2ccccc2)cc(O)c(O)c1O)c1ccccc1
InChIKey: VYQFVFZWQVNTIH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 378.38, ALogP 2.99, HBA 5, HBD 5, PSA 118.89, QED 0.35
Compound (SMILES): O=C(Nc1c(C(=O)NCCCc2ccccc2)cc(O)c(O)c1O)c1ccccc1
InChIKey: DINUCAJXYUJGEX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 406.44, ALogP 3.42, HBA 5, HBD 5, PSA 118.89, QED 0.23
Compound (SMILES): O=c1[nH]cnc2c(O)c(O)c(O)cc12
InChIKey: RNUPWQDKOJAKGW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 9282 nM (pChEMBL 5.03000020980835)
Descriptors: MW 194.15, ALogP 0.04, HBA 5, HBD 4, PSA 106.44, QED 0.44
Compound (SMILES): O=c1c2cc(O)c(O)c(O)c2nc(-c2ccccc2)n1Cc1ccccc1
InChIKey: JQFLKAJQKGNCSW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 360.37, ALogP 3.23, HBA 6, HBD 3, PSA 95.58, QED 0.49
Compound (SMILES): Cc1ccc(O)c(Cn2c(-c3ccccc3)nc3c(O)c(O)c(O)cc3c2=O)c1
InChIKey: SYEGIOUDEHFYQT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 390.4, ALogP 3.24, HBA 7, HBD 4, PSA 115.81, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4)cc3c2)c1F
InChIKey: YERVPYFXYVVHNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.5, ALogP 4.91, HBA 4, HBD 3, PSA 103.95, QED 0.36
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(F)cc4)nc3c2)c1F
InChIKey: ZNWOITVVCOGPSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 489.48, ALogP 4.45, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)c1F
InChIKey: AQYIPUNRXLBLNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.49, ALogP 5.05, HBA 4, HBD 3, PSA 103.95, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C)nc3c2)c1F
InChIKey: HYIMLVNDPJGSTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.42, ALogP 2.95, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(CC)nc3c2)c1F
InChIKey: GQGOEWVTTWLKJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 1768 nM (pChEMBL 5.75)
Descriptors: MW 423.45, ALogP 3.2, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C(C)C)nc3c2)c1F
InChIKey: OOGRUVCBNCZRCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.47, ALogP 3.76, HBA 5, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C(C)(C)C)nc3c2)c1F
InChIKey: WYMUKRFOLZTYHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 451.5, ALogP 3.94, HBA 5, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCC4)nc3c2)c1F
InChIKey: IKOQWROYZGPRAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 3332 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.48, ALogP 3.91, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1ncc2c(oc3ccccc32)c1O
InChIKey: ULMUUJPCELEPHU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 286.24, ALogP 1.5, HBA 5, HBD 3, PSA 112.66, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1ncc2c(sc3ccccc32)c1O
InChIKey: QKEVULVEOLNMPY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.31, ALogP 1.97, HBA 5, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12
InChIKey: FDLXDQKEHKNYEP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.34, ALogP 2.28, HBA 5, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O
InChIKey: SUZWDPWTSZJJTB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.76, ALogP 2.62, HBA 5, HBD 3, PSA 99.52, QED 0.64
Compound (SMILES): N#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12
InChIKey: AOZVZXJYRHDPER-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.32, ALogP 1.84, HBA 6, HBD 3, PSA 123.31, QED 0.67
Compound (SMILES): CNc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: BZVIIPOKCSDKTI-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 1.46, HBA 6, HBD 3, PSA 106.49, QED 0.79
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(N2CCCCC2)nc2c(=O)[nH]ccc12
InChIKey: ZNXONFKMMRQSLC-TZMCWYRMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.42, ALogP 2.41, HBA 6, HBD 2, PSA 97.7, QED 0.89
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(N2CCOCC2)nc2c(=O)[nH]ccc12
InChIKey: MKNPBUAZNCDUDL-DGCLKSJQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 1.26, HBA 7, HBD 2, PSA 106.93, QED 0.87
Compound (SMILES): CN(CCO)c1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: YVNDUIDRVJBLLW-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 0.85, HBA 7, HBD 3, PSA 117.93, QED 0.74
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(-c2ccccc2)nc2c(=O)[nH]ccc12
InChIKey: KGDNLTPRJGUGQS-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.38, ALogP 3.09, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12
InChIKey: VQNBXWDMQVKMEV-BXKDBHETSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 321.34, ALogP 1.81, HBA 6, HBD 3, PSA 123.14, QED 0.68
Compound (SMILES): CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: OUAYPLUHINPFJL-MWLCHTKSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.34, ALogP 1.98, HBA 5, HBD 2, PSA 94.46, QED 0.9
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCCC3)ncnc12
InChIKey: FCTPOQHJQPWBOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 244.3, ALogP 2.06, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CC(C)(C)Nc1ncnc2c(=O)[nH]ccc12
InChIKey: QONFCENWNQHGBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 218.26, ALogP 1.53, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC(C)(C)CNc1ncnc2c(=O)[nH]ccc12
InChIKey: XYNMUFIACWVBMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 232.29, ALogP 1.78, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): O=c1[nH]ccc2c(NC3CCC3)ncnc12
InChIKey: CSPBKPJPMBZXKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 216.24, ALogP 1.28, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCC3)ncnc12
InChIKey: HVKBYSFMLDDMKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 230.27, ALogP 1.67, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCCCC3)ncnc12
InChIKey: MNEVDPBBWUHFOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.32, ALogP 2.45, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=c1[nH]ccc2c(N[C@@H]3C[C@H]4CC[C@@H]3C4)ncnc12
InChIKey: MNJLBCWEFFQOSP-IQJOONFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 256.31, ALogP 1.92, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): O=c1[nH]ccc2c(NCC3CCCC3)ncnc12
InChIKey: UQLWNPSDHWQMOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 244.3, ALogP 1.92, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): O=c1[nH]ccc2c(NCCC3CCCCC3)ncnc12
InChIKey: ZVLZMVFWUJAKFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.35, ALogP 2.7, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=c1[nH]ccc2c(NC3CCOCC3)ncnc12
InChIKey: VDBUOVXDBCARAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 246.27, ALogP 0.91, HBA 5, HBD 2, PSA 79.9, QED 0.82
Compound (SMILES): O=c1[nH]ccc2c(N[C@@H]3CCCOC3)ncnc12
InChIKey: IEOKLAOBGKUVKG-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 246.27, ALogP 0.91, HBA 5, HBD 2, PSA 79.9, QED 0.82
Compound (SMILES): O=c1[nH]ccc2c(NCc3ccccc3)ncnc12
InChIKey: OBEFENCSQOARKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 252.28, ALogP 1.93, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=c1[nH]ccc2c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: UFZCOMBPDHFAQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 272.7, ALogP 2.72, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CN(c1ncnc2c(=O)[nH]ccc12)C1CCCC1
InChIKey: PULLAMAVGIYLFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.3, ALogP 1.7, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=c1[nH]ccc2c(N3CCCCC3)ncnc12
InChIKey: JKSNPHPFZXMPDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 230.27, ALogP 1.31, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=c1[nH]ccc2c(OC3CCCC3)ncnc12
InChIKey: JLMAFHZOZRSRJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.25, ALogP 1.64, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCC3O)ncnc12
InChIKey: SKAIRGYGYSGPOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 246.27, ALogP 0.64, HBA 5, HBD 3, PSA 90.9, QED 0.72
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCC3CO)ncnc12
InChIKey: IRKDTUWFUKMFCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.3, ALogP 0.89, HBA 5, HBD 3, PSA 90.9, QED 0.76
Compound (SMILES): O=c1[nH]ccc2c(NC3(CO)CCCC3)ncnc12
InChIKey: BRTKCFSBXZGLGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 260.3, ALogP 1.04, HBA 5, HBD 3, PSA 90.9, QED 0.77
Compound (SMILES): CCOC(=O)[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: YAUYCJIGEHJBEL-GXSJLCMTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 302.33, ALogP 1.46, HBA 6, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#C[C@@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-WCBMZHEXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#CC1CCCC1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#C[C@H]1CC[C@@H](Nc2ncnc3c(=O)[nH]ccc23)C1
InChIKey: DFQJASMSYQOPGG-DTWKUNHWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#C[C@@H]1CC[C@@H](Nc2ncnc3c(=O)[nH]ccc23)C1
InChIKey: DFQJASMSYQOPGG-RKDXNWHRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4cnc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: GNZKXRXWADXJOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of midazolam metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.29, HBA 7, HBD 2, PSA 108.17, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: GOTKZROZHBWZJH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of wild type human IR by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.54, ALogP 4.52, HBA 4, HBD 2, PSA 63.84, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of midazolam metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5[nH]ccc5c4)c3n2)cc(OC)c1OC
InChIKey: NMMATNQHSAAIGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.43, ALogP 3.28, HBA 7, HBD 2, PSA 107.05, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cc(OC)c1OC
InChIKey: UQHKXSZPEUNUDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of midazolam metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 5.4, HBA 4, HBD 2, PSA 72.16, QED 0.41
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: YVKIJUOXNIWLHR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 by qPCR analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 325.38, ALogP 4.36, HBA 3, HBD 3, PSA 83.38, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: DFBYFJSXUCUKLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of midazolam metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): Nc1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: MPTRQLXNBJOFSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of midazolam metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.36, ALogP 3.75, HBA 4, HBD 3, PSA 96.27, QED 0.46
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccc(OC)cc1
InChIKey: YPWLBDNLFMHNDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive reversible inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.38, ALogP 3.71, HBA 5, HBD 1, PSA 71.36, QED 0.92
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccc(C)cc1
InChIKey: NVVVWCDDUIMDQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive reversible inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 1, PSA 62.13, QED 0.93
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccc(Cl)cc1
InChIKey: ATBZGBKKYVKDCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive reversible inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 15550 nM (pChEMBL 4.809999942779541)
Descriptors: MW 344.8, ALogP 4.35, HBA 4, HBD 1, PSA 62.13, QED 0.9
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccccc1
InChIKey: HHYQMNSRTBZUSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive reversible inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.35, ALogP 3.7, HBA 4, HBD 1, PSA 62.13, QED 0.94
Compound (SMILES): COc1ccc(C2CC(c3ccccc3O)=NN2C(=O)Oc2ccccc2)cc1
InChIKey: RNCGDYFDZJIQTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.42, ALogP 4.75, HBA 5, HBD 1, PSA 71.36, QED 0.7
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3O)=NN2C(=O)Oc2ccccc2)cc1
InChIKey: FCXZXEWDBADHAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.42, ALogP 5.05, HBA 4, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): O=C(Oc1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Cl)cc1
InChIKey: NUBQPTFUJLQVEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive reversible inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.84, ALogP 5.4, HBA 4, HBD 1, PSA 62.13, QED 0.65
Compound (SMILES): O=C(Oc1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1
InChIKey: UJKGEFXFFCFHGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.4, ALogP 4.74, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)n1C
InChIKey: GTIOZGGNIXMQJG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 4.04, HBA 5, HBD 3, PSA 100.79, QED 0.5