Compound Detail
CHEMBL459044
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Basic Information
| ChEMBL ID | CHEMBL459044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXBMTVMACYGAGE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
5.69
ALogP
8
HBA
3
HBD
100.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 7.7 | 7.35 | 20.0 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 76.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 63.33 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | Ki | = | 13.0 | nM | 7.89 | Inhibition of LCK | 18993068 |
| Activated CDC42 kinase 1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 ce... | 18993068 |
| Tyrosine-protein kinase JAK3 | Ki | = | 74.0 | nM | 7.13 | Inhibition of Jak3 | 18993068 |
| Tyrosine-protein kinase BTK | Ki | = | 78.0 | nM | 7.11 | Inhibition of BTK | 18993068 |
| Activated CDC42 kinase 1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells | 18993068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Activated CDC42 kinase 1 | 2 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Rattus norvegicus | 2 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Tyrosine-protein kinase Lck | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Tyrosine-protein kinase BTK | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Vascular endothelial growth factor receptor 2 | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Angiopoietin-1 receptor | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine