Compound Detail
CHEMBL3818828
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CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC3CN(C)C3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3818828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZHMCSYYLVKDCX-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.0
MW (Da)
2.94
ALogP
9
HBA
1
HBD
94.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Ki 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Serine/threonine-protein kinase PAK 1/PAK 2 CHEMBL3885636 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | Ki | = | 4.4 | nM | 8.36 | Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 ... | 27167326 |
| Serine/threonine-protein kinase PAK 1/PAK 2 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of PAK1/2 in human EBC1 cells assessed as phosphorylation of MEK1 at ... | 27167326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27167326 | 10.1021/acs.jmedchem.6b00638 | No relevant target | 2 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | MDCK | 2 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Serine/threonine-protein kinase PAK 1 | 1 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Unchecked | 1 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Serine/threonine-protein kinase PAK 1/PAK 2 | 1 |
Data from ChEMBL 36 via Core Engine