Compound Detail
CHEMBL5393965
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C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)c1cccc(F)c1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5393965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORVYUKPAARRGLF-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.92
ALogP
5
HBA
1
HBD
74.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.02 | 6.02 | 964.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.59 | 5.59 | 2582.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 169.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 107.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.1293 | hr | Homo sapiens |
| T1/2 | 0.39 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 1... | 36462444 |
| LoVo | IC50 | = | 964.0 | nM | 6.02 | Antiproliferative activity against ATM-deficient human LoVo cells assessed as re... | 36462444 |
| HT-29 | IC50 | = | 2582.0 | nM | 5.59 | 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 | ADMET | 6 |
| 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