Compound Detail
CHEMBL2326013
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CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3n[nH]c4ncccc34)n2)CCN1
Basic Information
| ChEMBL ID | CHEMBL2326013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCOCBCMPDCQQRX-MGPUTAFESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.22
ALogP
6
HBA
3
HBD
90.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Protein kinase C theta type CHEMBL3920 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 6.02 | 6.02 | 957.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | Ki | = | 20.0 | nM | 7.7 | Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQ... | 23398373 |
| Protein kinase C theta type | IC50 | = | 420.0 | nM | 6.38 | Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after... | 23398373 |
| Protein kinase C delta type | Ki | = | 957.0 | nM | 6.02 | Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate aft... | 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