Compound Detail
CHEMBL379963
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Cn1cccc1CC(C)(C)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
Basic Information
| ChEMBL ID | CHEMBL379963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHDYXZJYFQTNSS-ACXKHFGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
5.82
ALogP
5
HBA
3
HBD
98.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| F5.12 CHEMBL614948 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 8.2 | nM | 8.09 | Inhibition of AKT1 in presence of 5 uM ATP | 16644221 |
| F5.12 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against F5.12-Akt cells by MTT assay in presence of 5 uM ATP | 16644221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644221 | 10.1016/j.bmcl.2006.04.005 | F5.12 | 1 |
| 16644221 | 10.1016/j.bmcl.2006.04.005 | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine