Compound Detail
CHEMBL1204097
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COc1ccc(O)c(C(=O)c2ccc(NC[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F.Cl
Basic Information
| ChEMBL ID | CHEMBL1204097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWUPMAAGDFVXIT-AUFHPKEVSA-N |
| Parent Compound | CHEMBL28873 |
| Active Moiety | CHEMBL28873 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
3.38
ALogP
7
HBA
4
HBD
112.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| cAMP-dependent protein kinase A CHEMBL2111446 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Protein kinase B alpha | 14998327 |
| cAMP-dependent protein kinase A | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of bovine protein kinase A (PKA) | 14998327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998327 | 10.1021/jm0310479 | RAC-alpha serine/threonine-protein kinase | 1 |
| 14998327 | 10.1021/jm0310479 | cAMP-dependent protein kinase A | 1 |
Data from ChEMBL 36 via Core Engine