Compound Detail
CHEMBL4778248
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COc1cc(CNCCN2CCCCC2)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4778248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTQUPPRBKSJHFU-AREMUKBSSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.35
ALogP
7
HBA
4
HBD
98.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.4 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.6717 | 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 |
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 |
Data from ChEMBL 36 via Core Engine