Compound Detail
CHEMBL3899197
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COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3899197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJKQZOOHKSDLBL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
3.11
ALogP
9
HBA
3
HBD
145.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 0.45 | nM | 9.35 | In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... | - |
| Protein kinase C alpha type | IC50 | = | 1.3 | nM | 8.89 | In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... | - |
| Glycogen synthase kinase-3 beta | IC50 | = | 2100.0 | nM | 5.68 | GSKbeta Assay: Types of GSK-3 assay used to test the selectivity/off target pote... | - |
Data from ChEMBL 36 via Core Engine