Compound Detail
CHEMBL3819118
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CCc1cccn(-c2ccc(-c3cc4cnc(NC)nc4n(C[C@H]4CNCCO4)c3=O)c(Cl)c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3819118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGBBLDRMFCNXMM-LJQANCHMSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
507.0
MW (Da)
2.86
ALogP
9
HBA
2
HBD
103.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.02
IC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 2 CHEMBL4487 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Serine/threonine-protein kinase PAK 1/PAK 2 CHEMBL3885636 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 28000.0 | nM | Mus musculus |
| Fu | 0.027 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 2 | Ki | = | 9.5 | nM | 8.02 | Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin lab... | 27167326 |
| Serine/threonine-protein kinase PAK 1 | Ki | = | 11.0 | nM | 7.96 | Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 ... | 27167326 |
| Serine/threonine-protein kinase PAK 1/PAK 2 | IC50 | = | 240.0 | nM | 6.62 | 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 | Mus musculus | 3 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Serine/threonine-protein kinase PAK 1 | 1 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Serine/threonine-protein kinase PAK 1/PAK 2 | 1 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Serine/threonine-protein kinase PAK 2 | 1 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Molecular identity unknown | 1 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine