Compound Detail
CHEMBL2087671
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COc1cccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)c1
Basic Information
| ChEMBL ID | CHEMBL2087671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMSTXAFMIGLWTF-VWLOTQADSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
5.37
ALogP
7
HBA
2
HBD
84.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL2079848 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
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 N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 ... | 22929232 |
| Activated CDC42 kinase 1 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability afte... | 22929232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Activated CDC42 kinase 1 | 2 |
Data from ChEMBL 36 via Core Engine