Compound Detail
CHEMBL5408725
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C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc(S(C)(=O)=O)cc1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5408725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXBIDWGGFBGKAJ-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
16
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
4.14
ALogP
7
HBA
1
HBD
108.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
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 | 7.04 | 7.04 | 92.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.35 | 6.35 | 449.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 646.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 603.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 185.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 203.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.9 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 44.17 | nM | Rattus norvegicus |
| F | 6.1 | % | Rattus norvegicus |
| MRT | 6.99 | hr | Rattus norvegicus |
| MRT | 7.1 | hr | Rattus norvegicus |
| T1/2 | 0.4283 | hr | Homo sapiens |
| T1/2 | 3.283 | hr | Rattus norvegicus |
| T1/2 | 5.49 | hr | Rattus norvegicus |
| T1/2 | 4.38 | hr | Rattus norvegicus |
| Tmax | 2.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 1... | 36462444 |
| LoVo | IC50 | = | 92.0 | nM | 7.04 | Antiproliferative activity against ATM-deficient human LoVo cells assessed as re... | 36462444 |
| HT-29 | IC50 | = | 449.0 | nM | 6.35 | 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 | 21 |
| 36462444 | 10.1016/j.ejmech.2022.114945 | LoVo | 2 |
| 36462444 | 10.1016/j.ejmech.2022.114945 | HT-29 | 2 |
| 36462444 | 10.1016/j.ejmech.2022.114945 | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine