Compound Detail
CHEMBL5402160
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C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(S(C)(=O)=O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5402160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRMLXTABKIOTKS-OAHLLOKOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
2.90
ALogP
6
HBA
1
HBD
91.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 18.0 | nM | 7.75 | Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 1... | 36462444 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 157.0 | nM | 6.8 | Inhibition of mTOR (unknown origin) using peptide as substrate preincubated for ... | 36462444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462444 | 10.1016/j.ejmech.2022.114945 | Serine/threonine-protein kinase ATR | 2 |
| 36462444 | 10.1016/j.ejmech.2022.114945 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine