Compound Detail
CHEMBL2326000
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CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2CO)CCN1
Basic Information
| ChEMBL ID | CHEMBL2326000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWFTUJOJJZSCMP-HRAATJIYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
1.84
ALogP
7
HBA
4
HBD
110.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.0
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Protein kinase C theta type CHEMBL3920 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 6.69 | 6.69 | 205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | Ki | = | 0.1 | nM | 10.0 | Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQ... | 23398373 |
| Protein kinase C theta type | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after... | 23398373 |
| Protein kinase C alpha type | Ki | = | 205.0 | nM | 6.69 | Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after ... | 23398373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23398373 | 10.1021/jm301465a | Protein kinase C theta type | 2 |
| 23398373 | 10.1021/jm301465a | Protein kinase C alpha type | 1 |
| 23398373 | 10.1021/jm301465a | Protein kinase C delta type | 1 |
Data from ChEMBL 36 via Core Engine