Compound Detail
CHEMBL4175024
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Basic Information
| ChEMBL ID | CHEMBL4175024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUJFULDKIMTVNA-LJQANCHMSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
3.26
ALogP
5
HBA
4
HBD
94.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
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 | 5.96 | 5.905 | 1100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.21 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.11 | - | Not specified |
| T1/2 | 4.433 | 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 | = | 1100.0 | nM | 5.96 | Inhibition of IL-5 secretion in anti-human CD3 antibody/anti-human CD28 antibody... | 29909341 |
| PBMC | IC50 | = | 1400.0 | nM | 5.85 | 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 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Tyrosine-protein kinase Lyn | 2 |
| 27614407 | 10.1016/j.ejmech.2016.08.068 | Epidermal growth factor receptor | 2 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Serine/threonine-protein kinase pim-2 | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Serine/threonine-protein kinase PAK 2 | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Platelet-derived growth factor receptor alpha | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | PI3K p110 beta/p85 alpha | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | PI3-kinase p110-delta/p85-alpha | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Serine/threonine-protein kinase pim-1 | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Tyrosine-protein kinase Yes | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Protein kinase C alpha type | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Protein kinase C beta type | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Protein kinase C theta type | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Rho-associated protein kinase 1 | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Rho-associated protein kinase 2 | 1 |
| 29909341 | 10.1016/j.ejmech.2018.06.019 | Proto-oncogene tyrosine-protein kinase ROS | 1 |
Data from ChEMBL 36 via Core Engine