Compound Detail
CHEMBL4461649
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Basic Information
| ChEMBL ID | CHEMBL4461649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQSBBBAQXNAUEM-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
348.3
MW (Da)
2.87
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 6.41 | 6.41 | 392.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 67.0 | % | Mus musculus |
| F | 46.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 6.2 | hr | Canis lupus familiaris |
| T1/2 | 5.1 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant full length His tagged PKC theta expressed in ba... | 31417666 |
| PBMC | IC50 | = | 210.0 | nM | 6.68 | Inhibition of IL-2 secretion from human PBMC cells stimulated with anti-CD3/CD28... | 31417666 |
| Protein kinase C delta type | Ki | = | 392.0 | nM | 6.41 | Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR-... | 31417666 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CD3/CD8 stimulated IL-17 secretion from human Th17 cells measured ... | 31417666 |
| Protein kinase C alpha type | Ki | = | 1020.0 | nM | 5.99 | Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSF... | 31417666 |
| Protein kinase C beta type | Ki | = | 1700.0 | nM | 5.77 | Inhibition of human PKC beta | 31417666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31417666 | 10.1021/acsmedchemlett.9b00134 | ADMET | 13 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | No relevant target | 3 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Mus musculus | 2 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Protein kinase C theta type | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Protein kinase C alpha type | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Protein kinase C delta type | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | PBMC | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Canis familiaris | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | HFL1 | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Protein kinase C beta type | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine