Compound Detail
CHEMBL487896
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COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL487896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBJZGWKETAEEGB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
5.85
ALogP
9
HBA
3
HBD
92.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 8.0 | 7.96 | 10.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 117.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 3.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | Ki | = | 10.0 | nM | 8.0 | Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells | 18993068 |
| Activated CDC42 kinase 1 | Ki | = | 12.0 | nM | 7.92 | Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 ce... | 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