Compound Detail
CHEMBL2178258
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Basic Information
| ChEMBL ID | CHEMBL2178258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPRMPQSNJGVJOQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
384.9
MW (Da)
3.65
ALogP
7
HBA
2
HBD
98.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.75 | 6.75 | 176.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | Ki | = | 1.0 | nM | 9.0 | Inhibition of purified JAK2 incubated for 30 mins | 23061660 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 176.0 | nM | 6.75 | Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STA... | 23061660 |
| Cytochrome P450 3A4 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of CYP3A4 | 23061660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23061660 | 10.1021/jm3012239 | Unchecked | 3 |
| 23061660 | 10.1021/jm3012239 | Tyrosine-protein kinase JAK2 | 2 |
| 23061660 | 10.1021/jm3012239 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine