Compound Detail
CHEMBL4529771
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CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(N3CCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4529771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORALXZMWFFMYLU-TZBZESKCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
975.3
MW (Da)
6.00
ALogP
13
HBA
3
HBD
206.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL1255165 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.17 | nM | 9.77 | Inhibition of mTOR in mouse TSC1-/- MEF cells assessed as inhibition of S6 Ser24... | 31223435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223435 | 10.1021/acsmedchemlett.9b00215 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine