Compound Detail
CHEMBL5555280
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)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3cc(F)c(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
Basic Information
| ChEMBL ID | CHEMBL5555280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPDLQTAUFKKTCR-PMOLBWCYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
572.0
MW (Da)
6.15
ALogP
8
HBA
0
HBD
91.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.34 | 5.34 | 4584.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 40200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 12.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 9.6 | ug.mL-1 | Mus musculus |
| F | 133.0 | % | Mus musculus |
| T1/2 | 2.4 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human HER2 YVMA mutant phosphorylation expressed in mouse NIH3T3 c... | 38820338 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for... | 38820338 |
| Epidermal growth factor receptor | IC50 | = | 4584.0 | nM | 5.34 | Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cel... | 38820338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38820338 | 10.1021/acs.jmedchem.4c00978 | ADMET | 16 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Unchecked | 4 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Epidermal growth factor receptor | 4 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Receptor tyrosine-protein kinase erbB-2 | 3 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Receptor tyrosine-protein kinase erbB-4 | 2 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Cytoplasmic tyrosine-protein kinase BMX | 2 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Receptor-interacting serine/threonine-protein kinase 2 | 2 |
Data from ChEMBL 36 via Core Engine