Compound Detail
CHEMBL1821735
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Basic Information
| ChEMBL ID | CHEMBL1821735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFXOOLLVYYZWQL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.29
ALogP
8
HBA
1
HBD
86.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.44 | 6.44 | 366.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.35 | hr | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEW... | 22041060 |
| ALK tyrosine kinase receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant ALK assessed as phosphorylated product using PLC... | 21859094 |
| Insulin receptor | IC50 | = | 366.0 | nM | 6.44 | Inhibition of IR | 21859094 |
| Cytochrome P450 3A4 | IC50 | = | 14600.0 | nM | 4.84 | Inhibition of CYP3A4 | 21859094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21859094 | 10.1021/jm200758k | Liver microsomes | 2 |
| 21859094 | 10.1021/jm200758k | ALK tyrosine kinase receptor | 1 |
| 21859094 | 10.1021/jm200758k | Insulin receptor | 1 |
| 21859094 | 10.1021/jm200758k | Liver | 1 |
| 21859094 | 10.1021/jm200758k | Cytochrome P450 1A2 | 1 |
| 21859094 | 10.1021/jm200758k | Cytochrome P450 2C9 | 1 |
| 21859094 | 10.1021/jm200758k | Cytochrome P450 2C19 | 1 |
| 21859094 | 10.1021/jm200758k | Cytochrome P450 2D6 | 1 |
| 21859094 | 10.1021/jm200758k | Cytochrome P450 3A4 | 1 |
| 22041060 | 10.1016/j.bmcl.2011.10.032 | Tyrosine-protein kinase JAK2 | 1 |
| 22041060 | 10.1016/j.bmcl.2011.10.032 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine