Compound Detail
CHEMBL3817984
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3817984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJZIVGDUWQTSQX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
3.40
ALogP
8
HBA
1
HBD
91.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.2
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Serine/threonine-protein kinase PAK 2 CHEMBL4487 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Serine/threonine-protein kinase PAK 1/PAK 2 CHEMBL3885636 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 41000.0 | nM | Mus musculus |
| Fu | 0.006 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | Ki | = | 6.3 | nM | 8.2 | Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 ... | 27167326 |
| Serine/threonine-protein kinase PAK 2 | Ki | = | 21.0 | nM | 7.68 | Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin lab... | 27167326 |
| Serine/threonine-protein kinase PAK 1/PAK 2 | IC50 | = | 150.0 | nM | 6.82 | 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 | Unchecked | 2 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | No relevant target | 2 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | MDCK | 2 |
| 27167326 | 10.1021/acs.jmedchem.6b00638 | Mus musculus | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine