Compound Detail
CHEMBL3769552
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CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1
Basic Information
| ChEMBL ID | CHEMBL3769552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVGQZSQDTLALCO-SFHVURJKSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
511.0
MW (Da)
4.77
ALogP
7
HBA
2
HBD
84.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.28
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.8 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | Ki | = | 7.9 | nM | 8.1 | Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-la... | 26713112 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK ph... | 26713112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26713112 | 10.1021/acsmedchemlett.5b00398 | Serine/threonine-protein kinase PAK 1 | 2 |
| 26713112 | 10.1021/acsmedchemlett.5b00398 | MDCK | 1 |
| 26713112 | 10.1021/acsmedchemlett.5b00398 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26713112 | 10.1021/acsmedchemlett.5b00398 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine