Compound Detail
CHEMBL2325904
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Basic Information
| ChEMBL ID | CHEMBL2325904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODYYFDDUIDLRBK-QMMMGPOBSA-N |
5
Targets
6
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
1.72
ALogP
4
HBA
3
HBD
90.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.12 | 7.12 | 76.7 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.59 | 6.59 | 256.7 | 1 |
| JAK3/JAK1 CHEMBL3038491 | IC50 | 5.65 | 5.225 | 2230.0 | 2 |
| JAK2/JAK1 CHEMBL3038492 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1090.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.4 | ml/kg.min | Rattus norvegicus |
| Cmax | 1487.78 | nM | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
| Fu | 0.116 | - | Homo sapiens |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... | 23214979 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 76.7 | nM | 7.12 | Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... | 23214979 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 256.7 | nM | 6.59 | Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... | 23214979 |
| JAK3/JAK1 | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of I... | 23214979 |
| JAK2/JAK1 | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of ... | 23214979 |
| JAK3/JAK1 | IC50 | = | 15700.0 | nM | 4.8 | Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibit... | 23214979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23214979 | 10.1021/jm301646k | Rattus norvegicus | 6 |
| 23214979 | 10.1021/jm301646k | Unchecked | 4 |
| 23214979 | 10.1021/jm301646k | Liver microsomes | 2 |
| 23214979 | 10.1021/jm301646k | Caco-2 | 2 |
| 23214979 | 10.1021/jm301646k | JAK3/JAK1 | 2 |
| 23214979 | 10.1021/jm301646k | Tyrosine-protein kinase JAK2 | 2 |
| 23214979 | 10.1021/jm301646k | Tyrosine-protein kinase JAK3 | 1 |
| 23214979 | 10.1021/jm301646k | Serine/threonine-protein kinase PAK 2 | 1 |
| 23214979 | 10.1021/jm301646k | Serine/threonine-protein kinase pim-2 | 1 |
| 23214979 | 10.1021/jm301646k | Protein kinase C beta type | 1 |
| 23214979 | 10.1021/jm301646k | Protein kinase C zeta type | 1 |
| 23214979 | 10.1021/jm301646k | Serine/threonine-protein kinase D2 | 1 |
| 23214979 | 10.1021/jm301646k | MAP kinase-activated protein kinase 5 | 1 |
| 23214979 | 10.1021/jm301646k | Rho-associated protein kinase 2 | 1 |
| 23214979 | 10.1021/jm301646k | Ribosomal protein S6 kinase alpha-1 | 1 |
| 23214979 | 10.1021/jm301646k | Serine/threonine-protein kinase Sgk1 | 1 |
| 23214979 | 10.1021/jm301646k | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 23214979 | 10.1021/jm301646k | Tyrosine-protein kinase SYK | 1 |
| 23214979 | 10.1021/jm301646k | JAK2/JAK1 | 1 |
| 23214979 | 10.1021/jm301646k | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine