Compound Detail
CHEMBL1204168
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Basic Information
| ChEMBL ID | CHEMBL1204168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJOKWAWPAPMNIM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL29197 |
| Active Moiety | CHEMBL29197 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
360.2
MW (Da)
4.15
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.18 | 8.15 | 0.7 | 3 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.84 | 6.84 | 143.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.79 | 5.79 | 1613.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.66 | nM | 9.18 | Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyros... | 16279804 |
| Epidermal growth factor receptor | IC50 | = | 2.6 | nM | 8.59 | Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3... | 16279804 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of human ErbB4 tyrosine kinase phosphorylation expressed in human CEM... | 16279804 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 143.0 | nM | 6.84 | Inhibition of human ErbB2 tyrosine kinase phosphorylation expressed in mouse BaF... | 16279804 |
| Epidermal growth factor receptor | IC50 | = | 211.0 | nM | 6.68 | Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]... | 16279804 |
| MCF7 | IC50 | = | 1613.0 | nM | 5.79 | Inhibition of DNA synthesis in EGF-independent human MCF7 cells assessed as 3H]t... | 16279804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279804 | 10.1021/jm050607w | Epidermal growth factor receptor | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 16279804 | 10.1021/jm050607w | No relevant target | 1 |
| 16279804 | 10.1021/jm050607w | MCF7 | 1 |
| 16279804 | 10.1021/jm050607w | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 16279804 | 10.1021/jm050607w | Receptor tyrosine-protein kinase erbB-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine