Compound Detail
CHEMBL212566
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
O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1
Basic Information
| ChEMBL ID | CHEMBL212566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGJKYKPPYXGSSS-VWLOTQADSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
5.32
ALogP
5
HBA
4
HBD
108.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.49 | 7.1 | 3.2 | 2 |
| F5.12 CHEMBL614948 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 3.2 | nM | 8.49 | Inhibition of AKT1 in presence of 5 uM ATP | 16644221 |
| F5.12 | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against F5.12-Akt cells by MTT assay in presence of 5 uM ATP | 16644221 |
| MIA PaCa-2 | IC50 | = | 1710.0 | nM | 5.77 | Cytotoxicity against MiaPaCa2 cells by MTT assay | 16644221 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 1940.0 | nM | 5.71 | Inhibition of GSK3 phosphorylation | 16644221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644221 | 10.1016/j.bmcl.2006.04.005 | Unchecked | 9 |
| 16644221 | 10.1016/j.bmcl.2006.04.005 | MIA PaCa-2 | 2 |
| 16644221 | 10.1016/j.bmcl.2006.04.005 | RAC-alpha serine/threonine-protein kinase | 2 |
| 16644221 | 10.1016/j.bmcl.2006.04.005 | F5.12 | 1 |
Data from ChEMBL 36 via Core Engine