Compound Detail
CHEMBL5415921
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C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCCO3)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5415921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZQIIYYJVYOVLX-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
4.51
ALogP
7
HBA
1
HBD
92.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.31 | 6.31 | 487.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 4.0 | nM | 8.4 | Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 1... | 36462444 |
| LoVo | IC50 | = | 147.0 | nM | 6.83 | Antiproliferative activity against ATM-deficient human LoVo cells assessed as re... | 36462444 |
| HT-29 | IC50 | = | 487.0 | nM | 6.31 | Antiproliferative activity against ATM-proficient human HT-29 cells assessed as ... | 36462444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462444 | 10.1016/j.ejmech.2022.114945 | Serine/threonine-protein kinase ATR | 1 |
| 36462444 | 10.1016/j.ejmech.2022.114945 | LoVo | 1 |
| 36462444 | 10.1016/j.ejmech.2022.114945 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine