Compound Detail
CHEMBL3817890
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Basic Information
| ChEMBL ID | CHEMBL3817890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCHCHMGQMPWJRZ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
3.63
ALogP
7
HBA
1
HBD
81.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.47
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 | 8.0 | 1 |
| Serine/threonine-protein kinase PAK 1/PAK 2 CHEMBL3885636 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 ... | 27167326 |
| Serine/threonine-protein kinase PAK 1/PAK 2 | IC50 | = | 340.0 | nM | 6.47 | 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