Compound Detail
CHEMBL5440718
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5440718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYQKXCJFGVZKTQ-OAHLLOKOSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.49
ALogP
5
HBA
1
HBD
74.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.34 | 5.34 | 4610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 116.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.1883 | hr | Homo sapiens |
| T1/2 | 0.3783 | 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 | = | 13.0 | nM | 7.89 | Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 1... | 36462444 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 13.0 | nM | 7.89 | Inhibition of mTOR (unknown origin) using peptide as substrate preincubated for ... | 36462444 |
| LoVo | IC50 | = | 1260.0 | nM | 5.9 | Antiproliferative activity against ATM-deficient human LoVo cells assessed as re... | 36462444 |
| HT-29 | IC50 | = | 4610.0 | nM | 5.34 | 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 | 2 |
| 36462444 | 10.1016/j.ejmech.2022.114945 | Serine/threonine-protein kinase mTOR | 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