Compound Detail
CHEMBL201871
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 | CHEMBL201871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMJABBFGNSKIPW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
3.42
ALogP
8
HBA
2
HBD
90.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4833.33 | ng.hr.mL-1 | Mus musculus |
| CL | 47.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 13443.29 | nM | Mus musculus |
| F | 14.0 | % | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory activity against HER2 | 16420067 |
| MCF7 | IC50 | = | 200.0 | nM | 6.7 | Growth inhibition in breast cancer MCF7 cell line by MTS assay | 16420067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420067 | 10.1021/jm0503087 | Mus musculus | 8 |
| 16420067 | 10.1021/jm0503087 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 16420067 | 10.1021/jm0503087 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine