Compound Detail
CHEMBL2087880
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CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CC[C@H]4O)c3c2-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2087880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KETKNUMQXCOGMK-RBBKRZOGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
4.42
ALogP
6
HBA
3
HBD
86.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.39
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL2079848 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | Ki | = | 30.0 | nM | 7.52 | Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 ... | 22929232 |
| Activated CDC42 kinase 1 | IC50 | = | 410.0 | nM | 6.39 | 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