lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes at 1 uM by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): CN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
InChIKey: HWGSTWOVRDYFSO-VAVNGKDRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human M5 receptor expressed in CHO cells measured after 90 mins by radioligand binding assay
Measurement: Ki = 3493 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.44, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): CN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
InChIKey: HWGSTWOVRDYFSO-VAVNGKDRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): CN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
InChIKey: HWGSTWOVRDYFSO-VAVNGKDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to ERBB2 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Binding affinity to ERBB4 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding affinity to BLK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding affinity to BMX (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to TEC (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to TXK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A-431 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay  (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a BTK
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay  (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a BLK
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay  (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a BMX
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay  (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a ERBB4
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay  (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a TXK
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Affinity On-target Cellular interaction (HTRF-based assay (Cisbio; phosphorylation of BTK on Y223)) EUB0000646a BTK
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a BTK
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a BLK
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a BMX
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a ERBB4
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a TXK
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a PTK6
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a EGFR
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity interaction (p-EGFR HTRF assay) EUB0000646a EGFR
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a FGR
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a ERBB2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Selectivity interaction ( p-PLCg1 assay) EUB0000646a ITK
Measurement: IC50 = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a ITK
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a JAK3
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a LCK
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a FRK
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a TEC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Selectivity interaction (p-TEC MSD assay) EUB0000646a TEC
Measurement: IC50 = 204.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinase activity in an assay based on time-resolved fluorescence resonance energy transfer methodology. Recombinant Btk was pre-incubated with the compounds disclosed herein at room temperature for 1 hour in an assay buffer containing 50 mM Tris pH7.4, 10 mM MgCl2, 2 mM MnCl2, 0.1 mM EDTA, 1 mM DTT, 20 nM SEB, 0.1% BSA, 0.005% tween-20. The reactions were initiated by the addition of ATP (at the concentration of ATP Km) and peptide substrate (Biotin-AVLESEEELYSSARQ-NH2). After incubating at room temperature for 1 h, an equal volume of stop solution containing 50 mM HEPES pH7.0, 800 mM KF, 20 mM EDTA, 0.1% BSA, Eu cryptate-conjugated p-Tyr66 antibody and streptavidin-labeled XL665 was added to stop the reaction. Plates were further incubated at room temperature for 1 hour, and then the TR-FRET signals (ex337 nm, em 620 nm/665 nm) were read on BMG PHERAstar FS instrument. The residual enzyme activity in presence of increasing concentrations of compounds was calculated based on the ratio of fluorescence at 615 nm to that at 665 nm.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 471.56, ALogP 4.22, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): CNc1nc(N[C@@H](C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIKey: LBWYBHYHBIMHKK-INIZCTEOSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.5, ALogP 5.54, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): CCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
InChIKey: UBQFTTUFRSSOHE-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Competitive inhibition of TLR1/2 (unknown origin) expressed in baculovirus infected Sf9 insect cells in presence of rhodamine-labeled Pam3CSK4 by fluorescence anisotropic analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.38, ALogP 3.06, HBA 7, HBD 3, PSA 113.29, QED 0.39
Compound (SMILES): Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O.Cl
InChIKey: XBJVQLULEFPBMG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): C[C@H](Oc1cccc2cccnc12)C(=O)NC[C@@H](O)CN1CCc2ccccc2C1
InChIKey: YPSQMJYWDJFOKN-LAUBAEHRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 2.54, HBA 5, HBD 2, PSA 74.69, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc3[nH]nc(C(=O)O)c3c2)cc1
InChIKey: BBTNJRYVRKDPQM-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 9948 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.94, HBA 3, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CNc2nc(N3CCOCC3)nc3ccccc23)cc1)c1ccc(F)cc1
InChIKey: FQOQLAIXMQYXSD-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 7166 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.51, ALogP 4.47, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12
InChIKey: LTFXZXWIMFYBHO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.54, ALogP 4.2, HBA 10, HBD 2, PSA 143.67, QED 0.37
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)Cc3ccco3)nc2c1
InChIKey: AANJTLGZCSXTGL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 495.56, ALogP 6.17, HBA 6, HBD 2, PSA 83.29, QED 0.27
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)CCCN(C)C)nc2c1
InChIKey: YUFYCCNECIZYEE-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 500.62, ALogP 5.33, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)CCC)ccc3o2)cc1
InChIKey: MUSNXRCOWVRSMH-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.54, ALogP 3.8, HBA 6, HBD 2, PSA 118.37, QED 0.53
Compound (SMILES): c1cnc2ncn(-c3cc(Nc4ccc(OCCN5CCCCC5)cn4)ncn3)c2c1
InChIKey: CODOEMQMKTTYRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.49, ALogP 3.21, HBA 9, HBD 1, PSA 93.88, QED 0.49
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(OC)ccc2n1
InChIKey: SUVBBDVKWJSHLL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 5951 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.91, ALogP 4.59, HBA 7, HBD 3, PSA 101.06, QED 0.36
Compound (SMILES): Cc1c(N[C@H]2CCc3ccccc32)ncnc1O[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: MRSHYIYHTYASOQ-MVJTYMMSSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 1.62, HBA 8, HBD 3, PSA 136.66, QED 0.6
Compound (SMILES): COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: ZIHXHTFVLKLWNX-GFKYRSCYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 749.96, ALogP 5.3, HBA 10, HBD 3, PSA 165.68, QED 0.26
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: FVYGSAMVDJALCD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 5.18, HBA 7, HBD 1, PSA 91.62, QED 0.37
Compound (SMILES): NC(=O)c1cc(-c2cn3ccccc3n2)ccc1O
InChIKey: ASIRZDHAKGMPRN-UHFFFAOYSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta/epsilon (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 1.81, HBA 4, HBD 2, PSA 80.62, QED 0.73
Compound (SMILES): CCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
InChIKey: UBQFTTUFRSSOHE-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at TLR1/TLR2 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.38, ALogP 3.06, HBA 7, HBD 3, PSA 113.29, QED 0.39
Compound (SMILES): NC(=O)c1cc(-c2cn3cc(I)ccc3n2)ccc1O
InChIKey: QKFQJTRABAAEKS-UHFFFAOYSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta/epsilon (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.16, ALogP 2.41, HBA 4, HBD 2, PSA 80.62, QED 0.67
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: BVZRDCPNICTPGQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.54, ALogP 4.14, HBA 7, HBD 1, PSA 91.62, QED 0.41
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(Cl)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: GFOYBQMPWPBWIV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523, ALogP 5.4, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: ZIHXHTFVLKLWNX-GFKYRSCYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 749.96, ALogP 5.3, HBA 10, HBD 3, PSA 165.68, QED 0.26
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: FVYGSAMVDJALCD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 5.18, HBA 7, HBD 1, PSA 91.62, QED 0.37
Compound (SMILES): CCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
InChIKey: UBQFTTUFRSSOHE-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR1/TLR2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 362.38, ALogP 3.06, HBA 7, HBD 3, PSA 113.29, QED 0.39
Compound (SMILES): C=CCOc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIKey: BXMUFQGDIWSQBJ-BJMVGYQFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 428.49, ALogP 5.69, HBA 5, HBD 2, PSA 76.6, QED 0.35
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12
InChIKey: LTFXZXWIMFYBHO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 4.2, HBA 10, HBD 2, PSA 143.67, QED 0.37
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: BVZRDCPNICTPGQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 4.14, HBA 7, HBD 1, PSA 91.62, QED 0.41
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(Cl)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: GFOYBQMPWPBWIV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 523, ALogP 5.4, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): c1cnc2ncn(-c3cc(Nc4ccc(OCCN5CCCCC5)cn4)ncn3)c2c1
InChIKey: CODOEMQMKTTYRW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full-length N-terminal GST-tagged human CDK9 (1 to 372 residues)/full-length His6-tagged human cyclin T1 (1 to 726 residues) expressed in baculovirus expression system using 5'FAM-RRRFRPASPLRGPPK-COOH as substrate after 30 mins by microfluidic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.49, ALogP 3.21, HBA 9, HBD 1, PSA 93.88, QED 0.49
Compound (SMILES): CCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
InChIKey: UBQFTTUFRSSOHE-UHFFFAOYSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2/TLR6
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 362.38, ALogP 3.06, HBA 7, HBD 3, PSA 113.29, QED 0.39
Compound (SMILES): C=CCOc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIKey: BXMUFQGDIWSQBJ-BJMVGYQFSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.49, ALogP 5.69, HBA 5, HBD 2, PSA 76.6, QED 0.35
Compound (SMILES): C=CCOc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIKey: BXMUFQGDIWSQBJ-BJMVGYQFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.49, ALogP 5.69, HBA 5, HBD 2, PSA 76.6, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3[nH]nc(C(=O)O)c3c2)cc1
InChIKey: BBTNJRYVRKDPQM-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 9948 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.94, HBA 3, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): C[C@@H](CNC(=O)c1ccc(CN2CCN(C)CC2)cc1)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OEHCIBWJPZUGDE-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 499.66, ALogP 3.94, HBA 5, HBD 2, PSA 77.57, QED 0.47
Compound (SMILES): C[C@@H](CCO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: AZVVAMVNOBVYEO-NSHDSACASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.36, ALogP 2.73, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1)C1CCOCC1
InChIKey: CNASXCWNTGTRIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.94, ALogP 5.27, HBA 4, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1)C1CCOCC1
InChIKey: VIUYSDUERHGABL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.48, ALogP 4.75, HBA 4, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): Cc1ccccc1-c1ccc2cnc(NC(=O)C3CC3)cc2c1
InChIKey: LCOFIOXDEXSSPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.38, ALogP 4.56, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: YOKTVDSUNBHKOQ-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 415.49, ALogP 4.68, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: YOKTVDSUNBHKOQ-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 415.49, ALogP 4.68, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): NC(=O)c1cccc2c(NCC3C=C(NC(=O)c4ccncc4)C=CC3)ncnc12
InChIKey: MXPLKNYFRWTHPW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 400.44, ALogP 2.43, HBA 6, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2ccc(CN3CCOCC3)cn2)c1
InChIKey: AOLZRAWEDMEAQY-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 483.58, ALogP 3.87, HBA 8, HBD 3, PSA 118.29, QED 0.35
Compound (SMILES): COCCOc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1
InChIKey: OVSOFMFOYROLMC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.52, ALogP 3.62, HBA 7, HBD 3, PSA 128.46, QED 0.3
Compound (SMILES): CN(C)CCCOC1C=CC(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1
InChIKey: KFYFFELQRLSBEN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.6, ALogP 3.5, HBA 7, HBD 3, PSA 122.47, QED 0.34