Compound Detail
CHEMBL1095285
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COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL1095285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEKPBIWDHVJAHJ-LJQANCHMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
5.41
ALogP
8
HBA
2
HBD
118.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 CHEMBL2534 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 6.12 | 6.12 | 763.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 6.05 | 6.05 | 889.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells | 20074837 |
| Unchecked | IC50 | = | 142.0 | nM | 6.85 | Inhibition of PKA | 20074837 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 763.0 | nM | 6.12 | Inhibition of p70S6K | 20074837 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 889.0 | nM | 6.05 | Inhibition of AKT | 20074837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20074837 | 10.1016/j.ejmech.2009.12.036 | Unchecked | 4 |
| 20074837 | 10.1016/j.ejmech.2009.12.036 | 3-phosphoinositide-dependent protein kinase 1 | 1 |
| 20074837 | 10.1016/j.ejmech.2009.12.036 | RAC-alpha serine/threonine-protein kinase | 1 |
| 20074837 | 10.1016/j.ejmech.2009.12.036 | Ribosomal protein S6 kinase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine