Compound Detail
CHEMBL3352835
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Basic Information
| ChEMBL ID | CHEMBL3352835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZYZLWXWWROSRX-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
4.79
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.85 | 7.16 | 14.0 | 3 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.3 | 6.3 | 503.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.48 | 5.48 | 3290.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 14.0 | nM | 7.85 | Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput bioche... | 25383627 |
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 16.0 | nM | 7.8 | Inhibition of Tyk2 (unknown origin) | 25383627 |
| Epidermal growth factor receptor | Ki | = | 32.0 | nM | 7.5 | Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughpu... | 25383627 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Jak2 (unknown origin) | 25383627 |
| Cyclin-dependent kinase 2 | IC50 | = | 503.0 | nM | 6.3 | Inhibition of CDK2 (unknown origin) | 25383627 |
| Epidermal growth factor receptor | Ki | = | 743.0 | nM | 6.13 | Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical scr... | 25383627 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3290.0 | nM | 5.48 | Inhibition of KDR (unknown origin) | 25383627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25383627 | 10.1021/jm501578n | Epidermal growth factor receptor | 5 |
| 25383627 | 10.1021/jm501578n | Tyrosine-protein kinase JAK2 | 3 |
| 25383627 | 10.1021/jm501578n | Unchecked | 2 |
| 25383627 | 10.1021/jm501578n | No relevant target | 2 |
| 25383627 | 10.1021/jm501578n | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 25383627 | 10.1021/jm501578n | Aurora kinase B | 1 |
| 25383627 | 10.1021/jm501578n | Vascular endothelial growth factor receptor 2 | 1 |
| 25383627 | 10.1021/jm501578n | Cyclin-dependent kinase 2 | 1 |
| 25383627 | 10.1021/jm501578n | Liver microsome | 1 |
| 25383627 | 10.1021/jm501578n | Mitogen-activated protein kinase kinase kinase kinase 4 | 1 |
| 25383627 | 10.1021/jm501578n | Misshapen-like kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine