Compound Detail
CHEMBL5542404
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C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
Basic Information
| ChEMBL ID | CHEMBL5542404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBYHZHNPCNSIBJ-JKHIJQBDSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
5.67
ALogP
8
HBA
0
HBD
91.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 25000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 22.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5.3 | ug.mL-1 | Mus musculus |
| F | 112.0 | % | Mus musculus |
| T1/2 | 0.47 | 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 | = | 61.0 | nM | 7.21 | Inhibition of human HER2 YVMA mutant phosphorylation expressed in mouse NIH3T3 c... | 38820338 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for... | 38820338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38820338 | 10.1021/acs.jmedchem.4c00978 | ADMET | 16 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Unchecked | 2 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Epidermal growth factor receptor | 2 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine