Compound Detail
CHEMBL4559701
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Basic Information
| ChEMBL ID | CHEMBL4559701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXGKWKHETDHDCC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
3.43
ALogP
3
HBA
1
HBD
65.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 6.57 | 6.57 | 270.0 | 1 |
| Rho-associated protein kinase CHEMBL2111459 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 6.23 | 6.23 | 584.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 4.6 | 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 | = | 28.0 | nM | 7.55 | Inhibition of human recombinant full length His tagged PKC theta expressed in ba... | 31417666 |
| Tyrosine-protein kinase JAK2 | Ki | = | 270.0 | nM | 6.57 | Inhibition of JAK2 (unknown origin) using polyE4Y peptide as substrate incubated... | 31417666 |
| Rho-associated protein kinase | Ki | = | 560.0 | nM | 6.25 | Inhibition of ROCK (unknown origin) using Myelin Basic Protein as substrate incu... | 31417666 |
| Protein kinase C delta type | Ki | = | 584.0 | nM | 6.23 | Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR-... | 31417666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31417666 | 10.1021/acsmedchemlett.9b00134 | ADMET | 7 |
| 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 | Rho-associated protein kinase | 1 |
| 31417666 | 10.1021/acsmedchemlett.9b00134 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine