Compound Detail
CHEMBL3701736
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COc1ccc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3701736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMZWEBNKWDZUBL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
4.94
ALogP
6
HBA
2
HBD
82.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 9.04 | 9.04 | 0.9 | 2 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase | IC50 | = | 0.91 | nM | 9.04 | Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitr... | - |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 0.91 | nM | 9.04 | Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitr... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 6.0 | nM | 8.22 | Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitr... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 6.0 | nM | 8.22 | Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitr... | - |
Data from ChEMBL 36 via Core Engine