Compound Detail
CHEMBL558486
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
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL558486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCWBQVATVGTHLS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.87
ALogP
9
HBA
2
HBD
126.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.49 | 9.49 | 0.3 | 2 |
| LNCaP CHEMBL612518 | IC50 | 7.26 | 7.26 | 55.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.31 | 6.31 | 490.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.32 | nM | 9.49 | Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 c... | 19645448 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.32 | nM | 9.49 | Inhibition of FLAG-tagged human mTOR by DELFIA method | 19916508 |
| LNCaP | IC50 | = | 55.0 | nM | 7.26 | Cytotoxicity against human LNCAP cells after 3 days by MTS assay | 19645448 |
| LNCaP | IC50 | = | 55.0 | nM | 7.26 | Growth inhibition of human LNCAP cells after 3 days by MTS method | 19916508 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 490.0 | nM | 6.31 | Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based ... | 19645448 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 490.0 | nM | 6.31 | Inhibition of PI3Kalpha | 19916508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19645448 | 10.1021/jm900851f | Serine/threonine-protein kinase mTOR | 1 |
| 19645448 | 10.1021/jm900851f | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19645448 | 10.1021/jm900851f | Unchecked | 1 |
| 19645448 | 10.1021/jm900851f | LNCaP | 1 |
| 19645448 | 10.1021/jm900851f | ADMET | 1 |
| 19916508 | 10.1021/jm901415x | Serine/threonine-protein kinase mTOR | 1 |
| 19916508 | 10.1021/jm901415x | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19916508 | 10.1021/jm901415x | Unchecked | 1 |
| 19916508 | 10.1021/jm901415x | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine