Compound Detail
CHEMBL4590477
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Basic Information
| ChEMBL ID | CHEMBL4590477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDCMEPRGSNNHNX-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
4.33
ALogP
3
HBA
2
HBD
67.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 6.87 | 6.87 | 135.0 | 1 |
| HFL1 CHEMBL612547 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | Ki | = | 3.0 | nM | 8.52 | Inhibition of human recombinant full length His tagged PKC theta expressed in ba... | 31417666 |
| PBMC | IC50 | = | 60.0 | nM | 7.22 | Inhibition of IL-2 secretion from human PBMC cells stimulated with anti-CD3/CD28... | 31417666 |
| Protein kinase C alpha type | Ki | = | 60.0 | nM | 7.22 | Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSF... | 31417666 |
| Protein kinase C delta type | Ki | = | 135.0 | nM | 6.87 | Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR-... | 31417666 |
| HFL1 | IC50 | = | 650.0 | nM | 6.19 | Cytotoxicity against human HFL1 cells assessed as growth inhibition measured aft... | 31417666 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human ERG | 31417666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31417666 | 10.1021/acsmedchemlett.9b00134 | No relevant target | 2 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | ADMET | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | HFL1 | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Cytochrome P450 3A4 | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Cytochrome P450 2C9 | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine