lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ncc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc2c1
InChIKey: VFXLJLLKUJUBSL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.5, ALogP 4.45, HBA 8, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n(CC(F)(F)F)n1
InChIKey: PSACJBDLWNLICR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 471.44, ALogP 3.96, HBA 8, HBD 1, PSA 107.59, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnccc3C(F)(F)F)c2)c2cncnc21
InChIKey: LNZJRHLVAVLUHT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 454.41, ALogP 4.3, HBA 7, HBD 1, PSA 102.66, QED 0.45
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnn(CCC#N)c3)c2)c2cncnc21
InChIKey: JMWUEJYXNBIAFV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.46, ALogP 3, HBA 9, HBD 1, PSA 131.38, QED 0.45
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cnccc4o3)c2)c2cncnc21
InChIKey: GTHGHHRRAUWRSP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.44, ALogP 4.03, HBA 8, HBD 1, PSA 115.8, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cnccc4[nH]3)c2)c2cncnc21
InChIKey: WEURBIPFRNAEPS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.45, ALogP 3.77, HBA 7, HBD 2, PSA 118.45, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4occc4cn3)c2)c2cncnc21
InChIKey: XJYHERDUKRYKLY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.44, ALogP 4.03, HBA 8, HBD 1, PSA 115.8, QED 0.42
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1
InChIKey: LWCCIOKWTFNDBR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.43, ALogP 3.5, HBA 8, HBD 1, PSA 115.8, QED 0.51
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn(C)c4cnccc34)c2)c2cncnc21
InChIKey: MEWRRVOJBVEKAS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.48, ALogP 3.78, HBA 8, HBD 1, PSA 107.59, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4n(n3)CCC4)c2)c2cncnc21
InChIKey: ZOVKCVWAGHGDDP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 415.46, ALogP 3.03, HBA 8, HBD 1, PSA 107.59, QED 0.5
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3csc(C4CCC4)n3)c2)c2cncnc21
InChIKey: BMDSEXYLFLNEJJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 446.54, ALogP 4.61, HBA 8, HBD 1, PSA 102.66, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccncc3F)c2)c2cncnc21
InChIKey: CNQIAYXKDQOFPJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 404.41, ALogP 3.42, HBA 7, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): Cc1nc2ncccn2c1C(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1
InChIKey: BKJUUIGLKIESNN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 440.47, ALogP 3.24, HBA 9, HBD 1, PSA 119.96, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)no1
InChIKey: OZWKAGGPSKWBMR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 390.4, ALogP 3.19, HBA 8, HBD 1, PSA 115.8, QED 0.52
Compound (SMILES): COc1cc(OC)nc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1
InChIKey: MCTUITKRKFAUCJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.46, ALogP 2.7, HBA 10, HBD 1, PSA 134.01, QED 0.42
Compound (SMILES): Cc1cncc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1
InChIKey: QULPKRDVIZTSQZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.43, ALogP 2.99, HBA 8, HBD 1, PSA 115.55, QED 0.51
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn(C)cn3)c2)c2cncnc21
InChIKey: NWNZZTSJJFZTEG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 107.59, QED 0.53
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc(Cl)cn3)c2)c2cncnc21
InChIKey: IVZWZSPXPIDZEI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.86, ALogP 3.94, HBA 7, HBD 1, PSA 102.66, QED 0.49
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc4cccnc4n3)c2)c2cncnc21
InChIKey: JZILADAGXLVMJJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.46, ALogP 3.83, HBA 8, HBD 1, PSA 115.55, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nccn3C)c2)c2cncnc21
InChIKey: SDFZMPSRFZDUBP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 107.59, QED 0.53
Compound (SMILES): COCc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)no1
InChIKey: FMRDBMGIYHFSBE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.43, ALogP 3.02, HBA 9, HBD 1, PSA 125.03, QED 0.45
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nncc4ccccc34)c2)c2cncnc21
InChIKey: MSWNEORLNGVKPS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.46, ALogP 3.83, HBA 8, HBD 1, PSA 115.55, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnn4c3CCC4)c2)c2cncnc21
InChIKey: CUDNZCOWJGIGQT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.46, ALogP 3.03, HBA 8, HBD 1, PSA 107.59, QED 0.5
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ncncc3Br)c2)c2cncnc21
InChIKey: VYPFRNAWKQEMEU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 466.3, ALogP 3.44, HBA 8, HBD 1, PSA 115.55, QED 0.45
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc(C#N)nc3)c2)c2cncnc21
InChIKey: JMUQHLPLQQSMIT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 411.43, ALogP 3.16, HBA 8, HBD 1, PSA 126.45, QED 0.5
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnn4cccnc34)c2)c2cncnc21
InChIKey: ZKZXBJANLUASRA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.44, ALogP 2.93, HBA 9, HBD 1, PSA 119.96, QED 0.43
Compound (SMILES): Cc1n[nH]c2ncc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc12
InChIKey: XZWVKJRNEAMYND-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.47, ALogP 3.47, HBA 8, HBD 2, PSA 131.34, QED 0.4
Compound (SMILES): Cc1cccc2cc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)nn12
InChIKey: XKNXGTPXGYDBGF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.48, ALogP 3.85, HBA 8, HBD 1, PSA 107.07, QED 0.42
Compound (SMILES): Cc1ocnc1C(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1
InChIKey: PAYHANJDDQRKOX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.4, ALogP 3.19, HBA 8, HBD 1, PSA 115.8, QED 0.52
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cscc4cn3)c2)c2cncnc21
InChIKey: KIGGCUQUGYAKPO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 442.5, ALogP 4.5, HBA 8, HBD 1, PSA 102.66, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nc(C)n1
InChIKey: FCOSNSNJFUNOIC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 415.46, ALogP 3.3, HBA 8, HBD 1, PSA 115.55, QED 0.5
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc(C#N)ccn3)c2)c2cncnc21
InChIKey: FTDGPKHBJTZXFZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.43, ALogP 3.16, HBA 8, HBD 1, PSA 126.45, QED 0.5
Compound (SMILES): COCc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nn1C
InChIKey: NAIOLIDRHRQQFQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 433.47, ALogP 2.77, HBA 9, HBD 1, PSA 116.82, QED 0.45
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nc(Cl)c(Cl)[nH]3)c2)c2cncnc21
InChIKey: BQABVBVKGANLRU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 444.28, ALogP 3.92, HBA 7, HBD 2, PSA 118.45, QED 0.45
Compound (SMILES): COc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nc2c(C)nccc12
InChIKey: OUXNAKLROHUTNL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 481.52, ALogP 4.15, HBA 9, HBD 1, PSA 124.78, QED 0.36
Compound (SMILES): CCc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1
InChIKey: CIXBSBTXEHEJMI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.46, ALogP 3.75, HBA 8, HBD 1, PSA 115.8, QED 0.47
Compound (SMILES): Cc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1
InChIKey: RUNBFKGSHRANLY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.58, ALogP 5.85, HBA 3, HBD 1, PSA 72.78, QED 0.56
Compound (SMILES): Cc1cc(C2CCC2)c(-c2ncc(C(F)(F)F)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: GXSTYTDMNRSYHN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 492.55, ALogP 6.56, HBA 3, HBD 1, PSA 72.78, QED 0.45
Compound (SMILES): Cc1cc(C2CCC2)c(-c2ncc(Cl)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: FUPDQJXGUBZEFE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.99, ALogP 6.2, HBA 3, HBD 1, PSA 72.78, QED 0.51
Compound (SMILES): Cc1cc(C2CCC2)c(-c2ncc(C#N)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: FFZILBHTYQNRHQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.56, ALogP 5.42, HBA 4, HBD 1, PSA 96.57, QED 0.58
Compound (SMILES): CNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1
InChIKey: UPVOYLHPQOPPPS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.54, ALogP 4.51, HBA 3, HBD 1, PSA 73.2, QED 0.8
Compound (SMILES): COCCNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1
InChIKey: KDRNLRBWJKJGQF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 459.59, ALogP 4.53, HBA 4, HBD 1, PSA 82.43, QED 0.62
Compound (SMILES): CCNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1
InChIKey: DBTYLQWMSHSBDG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.56, ALogP 4.9, HBA 3, HBD 1, PSA 73.2, QED 0.73
Compound (SMILES): Cc1cc(C)c(-c2ncc([C@@H]3CCCO3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: XGFNYSTVGCMISH-SANMLTNESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.57, ALogP 5.44, HBA 4, HBD 1, PSA 82.01, QED 0.57
Compound (SMILES): CCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2SC)[nH]1
InChIKey: QLAVCHJCFISXLA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 445.59, ALogP 4.96, HBA 5, HBD 1, PSA 85.67, QED 0.56
Compound (SMILES): COc1ccc(C2CCN(C(=O)c3ccc(C)c(C(=O)Nc4ccc(N5CCCC5)nc4)c3)CC2)cc1
InChIKey: SECVMZTZLKYVPG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 498.63, ALogP 5.27, HBA 5, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)NCC1CCCO1
InChIKey: AFUDERUARNPTNH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 21750 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.54, ALogP 3.8, HBA 4, HBD 1, PSA 82.43, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)NC1CCOC1
InChIKey: ZHSNBDQCQFAPEU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 5343 nM (pChEMBL 5.269999980926514)
Descriptors: MW 417.51, ALogP 3.41, HBA 4, HBD 1, PSA 82.43, QED 0.83