Compound Detail
CHEMBL4784258
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COc1cc(CN(C)CCN(C)C)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4784258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQPVBMYTCAHJPA-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.77
ALogP
7
HBA
3
HBD
89.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.56 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 1.28 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [... | 27614407 |
| BaF3 | IC50 | = | 77.0 | nM | 7.11 | Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan... | 27614407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27614407 | 10.1016/j.ejmech.2016.08.068 | ADMET | 5 |
| 27614407 | 10.1016/j.ejmech.2016.08.068 | Epidermal growth factor receptor | 2 |
| 27614407 | 10.1016/j.ejmech.2016.08.068 | No relevant target | 1 |
| 27614407 | 10.1016/j.ejmech.2016.08.068 | BaF3 | 1 |
| 27614407 | 10.1016/j.ejmech.2016.08.068 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine