Compound Detail
CHEMBL4799276
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
C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC(C)C)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4799276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNPHORMIAYSVQZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.96
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.75 | 6.5067 | 18.0 | 3 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 8.6 | nM | 8.07 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) | 34323489 |
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... | 32931277 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin... | 32931277 |
| Unchecked | IC50 | = | 1175.0 | nM | 5.93 | Inhibition of HER2-G776delinsVC mutant (unknown origin) expressed in human H1781... | 32931277 |
| Unchecked | IC50 | = | 1445.0 | nM | 5.84 | Inhibition of HER2-A775_G776insYVMA mutant (unknown origin) expressed in mouse B... | 32931277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32931277 | 10.1021/acs.jmedchem.0c00870 | Unchecked | 3 |
| 32931277 | 10.1021/acs.jmedchem.0c00870 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 34323489 | 10.1021/acs.jmedchem.1c00876 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine