Compound Detail
CHEMBL2326001
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CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2F)CCN1
Basic Information
| ChEMBL ID | CHEMBL2326001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDEAUNNPTULCST-MGPUTAFESA-N |
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.48
ALogP
6
HBA
3
HBD
90.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
IC50 2 meas. best 8.7
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 | 8.7 | 8.7 | 2.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 6.7 | 6.7 | 198.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
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 | = | 2.0 | nM | 8.7 | Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after... | 23398373 |
| Protein kinase C delta type | Ki | = | 18.0 | nM | 7.75 | Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate aft... | 23398373 |
| Blood | IC50 | = | 80.0 | nM | 7.1 | Inhibition of PKC theta in human whole blood assessed as IL-2 level after 1 hr b... | 23398373 |
| Protein kinase C alpha type | Ki | = | 198.0 | nM | 6.7 | Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after ... | 23398373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23398373 | 10.1021/jm301465a | Rattus norvegicus | 3 |
| 23398373 | 10.1021/jm301465a | Protein kinase C theta type | 2 |
| 23398373 | 10.1021/jm301465a | Blood | 1 |
| 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