Compound Detail
CHEMBL5439076
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
COc1cccc(CCc2nc3c([nH]2)c(=O)n(CC2CCC2)c(=O)n3CCCCP(=O)(O)O)c1
Basic Information
| ChEMBL ID | CHEMBL5439076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSRGIDCTSPSAOA-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
2.44
ALogP
7
HBA
3
HBD
139.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.22 | 6.7267 | 59.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 59.9 | nM | 7.22 | Agonist activity at MRGPRX4 83S in human LN229 glioblastoma cells assessed as ch... | 37967029 |
| Unchecked | EC50 | = | 68.9 | nM | 7.16 | Agonist activity at MRGPRX4 83S (unknown origin) expressed in CHO-K1 cells asses... | 37967029 |
| Unchecked | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at MRGPRX4 83L (unknown origin) expressed in human 1321N1 gliob... | 37967029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37967029 | 10.1021/acs.jmedchem.3c01013 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine