Compound Detail
CHEMBL3597013
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 | CHEMBL3597013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDESJLVJOXCZGF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.1
MW (Da)
5.20
ALogP
8
HBA
1
HBD
66.3
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 8.55 | 7.805 | 2.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0008 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent ... | - |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of PAK1 (unknown origin) expressed in cryopreserved human MCF10A cell... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00280F | Unchecked | 3 |
| - | 10.1039/C4MD00280F | Serine/threonine-protein kinase PAK 1 | 2 |
| - | 10.1039/C4MD00280F | No relevant target | 1 |
| - | 10.1039/C4MD00280F | Plasma | 1 |
Data from ChEMBL 36 via Core Engine