Compound Detail
CHEMBL4468521
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4468521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOOFYGICEYSNIB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.45
ALogP
10
HBA
1
HBD
102.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Kd 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Kd | 7.28 | 7.28 | 53.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | Kd | 6.82 | 6.82 | 150.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Kd | = | 53.0 | nM | 7.28 | Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)... | 30973735 |
| Cyclin-G-associated kinase | Kd | = | 150.0 | nM | 6.82 | Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) ex... | 30973735 |
| Epidermal growth factor receptor | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated E... | 30973735 |
| Cyclin-G-associated kinase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK exp... | 30973735 |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala... | 30973735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31378571 | 10.1016/j.bmcl.2019.07.012 | Mycobacterium tuberculosis | 5 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Unchecked | 3 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Epidermal growth factor receptor | 2 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Cyclin-G-associated kinase | 2 |
| 31378571 | 10.1016/j.bmcl.2019.07.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine