Compound Detail
CHEMBL4760328
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Basic Information
| ChEMBL ID | CHEMBL4760328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDHVVAUPCWEMMS-LJQANCHMSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
4.56
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 7.0 | 7.0 | 99.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.11 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.01 | - | Not specified |
| T1/2 | 0.395 | 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 | = | 99.0 | nM | 7.0 | Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan... | 27614407 |
| A-431 | IC50 | = | 4900.0 | nM | 5.31 | Antiproliferative activity against human A431 cells | 27614407 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by Io... | 27614407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27614407 | 10.1016/j.ejmech.2016.08.068 | ADMET | 6 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 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