Compound Detail
CHEMBL4856779
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CC1(C)C[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4856779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRKIWLCZVXSNKH-UKIBZPOASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
4.97
ALogP
6
HBA
3
HBD
93.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide i... | 34355886 |
| Protein kinase C delta type | IC50 | = | 500.0 | nM | 6.3 | Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide i... | 34355886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34355886 | 10.1021/acs.jmedchem.1c00388 | Protein kinase C theta type | 1 |
| 34355886 | 10.1021/acs.jmedchem.1c00388 | Protein kinase C delta type | 1 |
Data from ChEMBL 36 via Core Engine