Compound Detail
CHEMBL1682011
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Basic Information
| ChEMBL ID | CHEMBL1682011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQBDXBBDGWHRLC-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.57
ALogP
5
HBA
2
HBD
83.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.98 | 6.14 | 105.0 | 2 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.9 | 6.1 | 125.0 | 2 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 6.84 | 6.07 | 143.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 105.0 | nM | 6.98 | Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay | 21316234 |
| Mitogen-activated protein kinase 9 | IC50 | = | 125.0 | nM | 6.9 | Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay | 21316234 |
| Mitogen-activated protein kinase 10 | IC50 | = | 143.0 | nM | 6.84 | Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay | 21316234 |
| Mitogen-activated protein kinase 10 | IC50 | = | 5050.0 | nM | 5.3 | HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared usi... | - |
| Mitogen-activated protein kinase 8 | IC50 | = | 5050.0 | nM | 5.3 | HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared usi... | - |
| Mitogen-activated protein kinase 9 | IC50 | = | 5050.0 | nM | 5.3 | HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared usi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316234 | 10.1016/j.bmcl.2011.01.046 | ADMET | 3 |
| 21316234 | 10.1016/j.bmcl.2011.01.046 | Mitogen-activated protein kinase 10 | 1 |
| 21316234 | 10.1016/j.bmcl.2011.01.046 | Mitogen-activated protein kinase 9 | 1 |
| 21316234 | 10.1016/j.bmcl.2011.01.046 | Mitogen-activated protein kinase 8 | 1 |
| 21316234 | 10.1016/j.bmcl.2011.01.046 | Mitogen-activated protein kinase 14 | 1 |
| 21316234 | 10.1016/j.bmcl.2011.01.046 | Mitogen-activated protein kinase 1 | 1 |
| 21316234 | 10.1016/j.bmcl.2011.01.046 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine