Compound Detail
CHEMBL1923016
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O=S(=O)(CCO)CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
Basic Information
| ChEMBL ID | CHEMBL1923016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YROLHQZDEFQCCR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
541.0
MW (Da)
5.05
ALogP
8
HBA
2
HBD
106.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Epidermal growth factor receptor CHEMBL2363049 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2080.0 | ng.hr.mL-1 | 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 | = | 12.0 | nM | 7.92 | Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculo... | 22003817 |
| Epidermal growth factor receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human N-terminus peptide (DYKDDDD)-tagged EGFR expressed in baculo... | 22003817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22003817 | 10.1021/jm2008634 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 22003817 | 10.1021/jm2008634 | Epidermal growth factor receptor | 1 |
| 22003817 | 10.1021/jm2008634 | BT-474 | 1 |
| 22003817 | 10.1021/jm2008634 | Liver microsomes | 1 |
| 22003817 | 10.1021/jm2008634 | Mus musculus | 1 |
| 22003817 | 10.1021/jm2008634 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine