Compound Detail
CHEMBL5073129
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C[C@H]1COCCN1c1ccnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL5073129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJLZNYSRNDYMAI-MBSDFSHPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
3.10
ALogP
7
HBA
3
HBD
142.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.54 | 7.54 | 28.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 9.2 | nM | 8.04 | Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ... | 34971874 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 28.7 | nM | 7.54 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... | 34971874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34971874 | 10.1016/j.ejmech.2021.114055 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 34971874 | 10.1016/j.ejmech.2021.114055 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine