Compound Detail
CHEMBL2178257
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Basic Information
| ChEMBL ID | CHEMBL2178257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVTOASRSQVQBSU-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
354.8
MW (Da)
2.87
ALogP
7
HBA
2
HBD
111.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.74
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 8.74 | 8.72 | 1.8 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 7.55 | 7.55 | 28.4 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 7.44 | 7.44 | 36.1 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 7.25 | 7.25 | 55.6 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | Ki | = | 1.8 | nM | 8.74 | Inhibition of purified JAK2 incubated for 30 mins | 23061660 |
| Tyrosine-protein kinase JAK2 | Ki | = | 2.0 | nM | 8.7 | JAK2 Inhibition Assay: To determine the inhibition constants (Ki), compounds wer... | - |
| Tyrosine-protein kinase JAK1 | Ki | = | 28.4 | nM | 7.55 | JAK1 and TYK2 Inhibition Assay: To determine inhibition constants (Ki), compound... | - |
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 36.1 | nM | 7.44 | JAK1 and TYK2 Inhibition Assay: To determine inhibition constants (Ki), compound... | - |
| Tyrosine-protein kinase JAK3 | Ki | = | 55.6 | nM | 7.25 | JAK3 Inhibition Assay: To determine inhibition constants (Ki), compounds were di... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 158.0 | nM | 6.8 | Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STA... | 23061660 |
| Cytochrome P450 1A2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CYP1A2 | 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 1A2 | 1 |
Data from ChEMBL 36 via Core Engine