Compound Detail
CHEMBL450918
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
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)nc21
Basic Information
| ChEMBL ID | CHEMBL450918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBYFISXTSWTCCW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
589.8
MW (Da)
7.14
ALogP
9
HBA
2
HBD
89.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 8.52 | 7.87 | 3.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 148.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 58.33 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | Ki | = | 3.0 | nM | 8.52 | Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 ce... | 18993068 |
| Activated CDC42 kinase 1 | Ki | = | 60.0 | nM | 7.22 | 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 | Rattus norvegicus | 4 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Activated CDC42 kinase 1 | 2 |
Data from ChEMBL 36 via Core Engine