Compound Detail
CHEMBL230654
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Basic Information
| ChEMBL ID | CHEMBL230654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGCNZPVYWSEEJK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
469.4
MW (Da)
6.58
ALogP
5
HBA
3
HBD
89.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
| MAP kinase-activated protein kinase 2 CHEMBL2208 | IC50 | 4.2 | 4.2 | 62700.0 | 1 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 4.12 | 4.12 | 76100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| t1/2 | - | - | 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 | = | 25.0 | nM | 7.6 | Inhibition of Tpl2 by ELISA | 17715908 |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP3A4 | 17715908 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 18800.0 | nM | 4.73 | Inhibition of S6K | 17715908 |
| MAP kinase-activated protein kinase 2 | IC50 | = | 62700.0 | nM | 4.2 | Inhibition of MK2 | 17715908 |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 76100.0 | nM | 4.12 | Inhibition of PKA | 17715908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17715908 | 10.1021/jm070436q | Rattus norvegicus | 6 |
| 17715908 | 10.1021/jm070436q | Mitogen-activated protein kinase kinase kinase 8 | 1 |
| 17715908 | 10.1021/jm070436q | Monocyte | 1 |
| 17715908 | 10.1021/jm070436q | Blood | 1 |
| 17715908 | 10.1021/jm070436q | Mitogen-activated protein kinase 14 | 1 |
| 17715908 | 10.1021/jm070436q | CaM kinase II | 1 |
| 17715908 | 10.1021/jm070436q | Protein kinase C alpha type | 1 |
| 17715908 | 10.1021/jm070436q | cAMP-dependent protein kinase (PKA) | 1 |
| 17715908 | 10.1021/jm070436q | MAP kinase-activated protein kinase 2 | 1 |
| 17715908 | 10.1021/jm070436q | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 17715908 | 10.1021/jm070436q | Ribosomal protein S6 kinase beta-1 | 1 |
| 17715908 | 10.1021/jm070436q | No relevant target | 1 |
| 17715908 | 10.1021/jm070436q | ADMET | 1 |
| 17715908 | 10.1021/jm070436q | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine