Compound Detail
CHEMBL4164805
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Basic Information
| ChEMBL ID | CHEMBL4164805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XASIDLKFOKNOHS-LJQANCHMSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
3.27
ALogP
6
HBA
4
HBD
103.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.64 | 5.575 | 2300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.6 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.08 | - | Not specified |
| T1/2 | 1.833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.2 | nM | 9.7 | Inhibition of EGFR (unknown origin) using Tyr 04 peptide as substrate incubated ... | 27614407 |
| PBMC | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of IL-5 secretion in anti-human CD3 antibody/anti-human CD28 antibody... | 29909341 |
| PBMC | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of IL-17 secretion in anti-human CD3 antibody/anti-human CD28 antibod... | 29909341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27614407 | 10.1016/j.ejmech.2016.08.068 | ADMET | 6 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | PBMC | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine