Compound Detail
CHEMBL5564760
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Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@H]2CC[C@@H](C1)[C@@H]2N
Basic Information
| ChEMBL ID | CHEMBL5564760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJMVLMAOGOJJAE-FVCICTRLSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
2.96
ALogP
8
HBA
3
HBD
135.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
EC50 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 3.0 | nM | 8.52 | Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P... | 38198520 |
| Protein kinase C alpha type | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P... | 38198520 |
| Unchecked | EC50 | = | 1390.0 | nM | 5.86 | Antiproliferative activity against human 92-1 cells incubated for 72 hrs by micr... | 38198520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38198520 | 10.1021/acs.jmedchem.3c02002 | Protein kinase C alpha type | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | Protein kinase C theta type | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | Unchecked | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | 5-hydroxytryptamine receptor 2B | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine