Compound Detail
CHEMBL230761
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Basic Information
| ChEMBL ID | CHEMBL230761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTXFFNURYUQKEA-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
485.8
MW (Da)
5.75
ALogP
6
HBA
2
HBD
78.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 4.08 | 4.08 | 83100.0 | 1 |
| MAP kinase-activated protein kinase 2 CHEMBL2208 | IC50 | 4.06 | 4.06 | 87100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Tpl2 by ELISA | 17715908 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Tpl2 kinase by ELISA | 19464884 |
| Tyrosine-protein kinase Lck | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of LCK | 17715908 |
| Blood | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19464884 |
| Cytochrome P450 3A4 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of CYP3A4 | 17715908 |
| Mitogen-activated protein kinase 8 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of Jnk1 | 17715908 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 83100.0 | nM | 4.08 | Inhibition of S6K | 17715908 |
| MAP kinase-activated protein kinase 2 | IC50 | = | 87100.0 | nM | 4.06 | Inhibition of MK2 | 17715908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17715908 | 10.1021/jm070436q | Rattus norvegicus | 9 |
| 17715908 | 10.1021/jm070436q | Ribosomal protein S6 kinase beta-1 | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Blood | 1 |
| 17715908 | 10.1021/jm070436q | Cytochrome P450 3A4 | 1 |
| 17715908 | 10.1021/jm070436q | ADMET | 1 |
| 17715908 | 10.1021/jm070436q | No relevant target | 1 |
| 17715908 | 10.1021/jm070436q | Tyrosine-protein kinase Lck | 1 |
| 17715908 | 10.1021/jm070436q | Protein kinase C theta type | 1 |
| 17715908 | 10.1021/jm070436q | Tyrosine-protein kinase BTK | 1 |
| 17715908 | 10.1021/jm070436q | Tyrosine-protein kinase Lyn | 1 |
| 17715908 | 10.1021/jm070436q | Glycogen synthase kinase-3 beta | 1 |
| 17715908 | 10.1021/jm070436q | Mitogen-activated protein kinase 8 | 1 |
| 17715908 | 10.1021/jm070436q | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 17715908 | 10.1021/jm070436q | MAP kinase-activated protein kinase 2 | 1 |
| 17715908 | 10.1021/jm070436q | cAMP-dependent protein kinase (PKA) | 1 |
| 17715908 | 10.1021/jm070436q | Protein kinase C alpha type | 1 |
| 17715908 | 10.1021/jm070436q | CaM kinase II | 1 |
| 17715908 | 10.1021/jm070436q | Mitogen-activated protein kinase 14 | 1 |
| 17715908 | 10.1021/jm070436q | Blood | 1 |
| 17715908 | 10.1021/jm070436q | Monocyte | 1 |
Data from ChEMBL 36 via Core Engine