Compound Detail
CHEMBL3586561
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CO[C@H]1CC[C@@H](CN2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL3586561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVEPKTYZFVUHKX-GASCZTMLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
2.60
ALogP
8
HBA
2
HBD
121.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| mTORC1 CHEMBL4296661 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 3.0 | nM | 8.52 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26102506 |
| mTORC1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phospho... | 26102506 |
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKT phosphoryl... | 26102506 |
| PC-3 | IC50 | = | 24.0 | nM | 7.62 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 26102506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Unchecked | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Serine/threonine-protein kinase mTOR | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | mTORC1 | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | PC-3 | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | ADMET | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Liver | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine