Compound Detail
CHEMBL4097816
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 | CHEMBL4097816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTGFZUPLFGBDKE-LLVKDONJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
411.9
MW (Da)
3.06
ALogP
6
HBA
3
HBD
98.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 4 CHEMBL4482 | IC50 | 8.05 | 8.005 | 9.0 | 2 |
| Serine/threonine-protein kinase PAK 4 CHEMBL4482 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Serine/threonine-protein kinase PAK 5 CHEMBL4524 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | Ki | 5.51 | 5.51 | 3112.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 4 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by... | 35272236 |
| Serine/threonine-protein kinase PAK 4 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled se... | 29190083 |
| Serine/threonine-protein kinase PAK 4 | IC50 | = | 11.1 | nM | 7.96 | Inhibition of GST-tagged human PAK4 (295 to 591 residues) expressed in Baculovir... | 29190083 |
| Serine/threonine-protein kinase PAK 5 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of full length recombinant human His-tagged PAK5 (295 to 591 residues... | 29190083 |
| Serine/threonine-protein kinase PAK 1 | Ki | = | 3112.0 | nM | 5.51 | Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled se... | 29190083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29190083 | 10.1021/acs.jmedchem.7b01342 | Serine/threonine-protein kinase PAK 4 | 8 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | A549 | 4 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | NCI-H460 | 2 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | HEK293 | 2 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | Serine/threonine-protein kinase PAK 1 | 1 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | Unchecked | 1 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | Serine/threonine-protein kinase PAK 5 | 1 |
| 35272236 | 10.1016/j.bmc.2022.116700 | Serine/threonine-protein kinase PAK 4 | 1 |
Data from ChEMBL 36 via Core Engine