Compound Detail
CHEMBL5794591
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CC(C)(C)C(=O)NCCCn1c([C@@H](Nc2nc(N)nc(N)c2C#N)C2CC2)nc2cccc(Cl)c2c1=O
Basic Information
| ChEMBL ID | CHEMBL5794591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTDDWKPPMPEXDY-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.0
MW (Da)
2.99
ALogP
10
HBA
4
HBD
177.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.92 | 5.92 | 1200.0 | 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 | = | 4.0 | nM | 8.4 | a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... | - |
| Phosphatidylinositol 3-kinase regulatory subunit beta | IC50 | = | 29.0 | nM | 7.54 | a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 1200.0 | nM | 5.92 | a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... | - |
Data from ChEMBL 36 via Core Engine