Compound Detail
CHEMBL4545915
PUQUITINIB MESYLATE DIHYDRATE Phase I
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Phase I
CS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cnc2ccc(Nc3nc(NC4CC4)c4nc[nH]c4n3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL4545915 |
| Name | PUQUITINIB MESYLATE DIHYDRATE |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | FZCUKXDHZVKFFA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596972 |
| Active Moiety | CHEMBL4596972 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
3
Known Names
4
Mechanisms
Molecular Properties
317.4
MW (Da)
3.22
ALogP
6
HBA
3
HBD
91.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| PI3-kinase class I inhibitor | INHIBITOR | PI3-kinase class I | ✓ | ✓ |
| Epidermal growth factor receptor erbB1 inhibitor | INHIBITOR | Epidermal growth factor receptor | ✓ | ✓ |
| Vascular endothelial growth factor receptor 2 inhibitor | INHIBITOR | Vascular endothelial growth factor receptor 2 | ✓ | ✓ |
| Platelet-derived growth factor receptor beta inhibitor | INHIBITOR | Platelet-derived growth factor receptor beta | ✓ | ✓ |
Activity Summary
IC50 5 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.05 | 7.05 | 89.7 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.16 | 6.16 | 699.4 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.12 | 6.12 | 766.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 2.8 | nM | 8.55 | Inhibition of PI3K p110delta (unknown origin) | 29211480 |
| CNE-2 | IC50 | = | 5.2 | nM | 8.28 | Antiproliferative activity against human CNE2 cells after 72 hrs by MTT assay | 29211480 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 89.7 | nM | 7.05 | Inhibition of PI3K p110gamma (unknown origin) | 29211480 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 699.4 | nM | 6.16 | Inhibition of PI3K p110beta (unknown origin) | 29211480 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 766.6 | nM | 6.12 | Inhibition of PI3K p110alpha (unknown origin) | 29211480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29211480 | 10.1021/acs.jmedchem.7b01019 | CNE-2 | 1 |
| 29211480 | 10.1021/acs.jmedchem.7b01019 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 29211480 | 10.1021/acs.jmedchem.7b01019 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 29211480 | 10.1021/acs.jmedchem.7b01019 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 29211480 | 10.1021/acs.jmedchem.7b01019 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine