Compound Detail
CHEMBL2331667
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
Basic Information
| ChEMBL ID | CHEMBL2331667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTPFVQJDLZXQAV-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.01
ALogP
7
HBA
1
HBD
101.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.29
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 9.23 | 9.23 | 0.6 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 8.87 | 8.84 | 1.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.5 | 7.5 | 31.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.4 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 2.633 | hr | Homo sapiens |
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 | = | 0.513 | nM | 9.29 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 0.584 | nM | 9.23 | Inhibition of mouse PI3Kalpha | 24900568 |
| Serine/threonine-protein kinase mTOR | Ki | = | 1.34 | nM | 8.87 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Serine/threonine-protein kinase mTOR | Ki | = | 1.55 | nM | 8.81 | Inhibition of mTOR (unknown origin) | 24900568 |
| Unchecked | IC50 | = | 31.5 | nM | 7.5 | Inhibition of PI3K in human BT20 cells assessed as inhibition of AKT Ser473 phos... | 24900568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900568 | 10.1021/ml300309h | Liver | 1 |
| 24900568 | 10.1021/ml300309h | Liver microsomes | 1 |
| 24900568 | 10.1021/ml300309h | ADMET | 1 |
| 24900568 | 10.1021/ml300309h | No relevant target | 1 |
| 24900568 | 10.1021/ml300309h | Unchecked | 1 |
| 24900568 | 10.1021/ml300309h | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 24900568 | 10.1021/ml300309h | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine