Compound Detail
CHEMBL5189517
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CC[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5189517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFIWRMSGZOGOIP-JSGCOSHPSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
2.51
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.25
Ki 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 91.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 82.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 0.157 | nM | 9.8 | Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence... | 36455032 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | EC50 | = | 56.0 | nM | 7.25 | Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reducti... | 36455032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36455032 | 10.1021/acs.jmedchem.2c01422 | ADMET | 3 |
| 36455032 | 10.1021/acs.jmedchem.2c01422 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| 36455032 | 10.1021/acs.jmedchem.2c01422 | Unchecked | 2 |
| 36455032 | 10.1021/acs.jmedchem.2c01422 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine