Compound Detail
CHEMBL5422058
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COc1ccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5422058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHCNFLHZWBCTOU-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
16
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.75
ALogP
6
HBA
1
HBD
83.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.41 | 6.41 | 387.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1470.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1440.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 452.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 729.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 139.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 138.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 167.0 | nM | Rattus norvegicus |
| F | 6.3 | % | Rattus norvegicus |
| MRT | 3.3 | hr | Rattus norvegicus |
| MRT | 11.3 | hr | Rattus norvegicus |
| T1/2 | 0.1577 | hr | Homo sapiens |
| T1/2 | 0.3017 | hr | Rattus norvegicus |
| T1/2 | 3.02 | hr | Rattus norvegicus |
| T1/2 | 10.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | 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 | = | 3.0 | nM | 8.52 | Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 1... | 36462444 |
| LoVo | IC50 | = | 128.0 | nM | 6.89 | Antiproliferative activity against ATM-deficient human LoVo cells assessed as re... | 36462444 |
| HT-29 | IC50 | = | 387.0 | nM | 6.41 | 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 | 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