Compound Detail
CHEMBL3924245
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
CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL3924245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPSBNPIVVHGVAY-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
3.47
ALogP
9
HBA
2
HBD
101.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 8.68 | 7.0867 | 2.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay | 27994749 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of PAK1 phosphorylation in human MCF10A cells | 27994749 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of PAK1 phosphorylation in human OVCAR3 cells | 27994749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994749 | 10.1021/acsmedchemlett.6b00322 | Unchecked | 4 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | Serine/threonine-protein kinase PAK 1 | 3 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine