Compound Detail
CHEMBL1097699
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C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL1097699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOOIBMDGLSHHAN-UGPLPDIRSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
1.24
ALogP
8
HBA
5
HBD
136.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 71.0 | nM | 7.15 | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... | 20399648 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELI... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20399648 | 10.1016/j.bmcl.2010.03.087 | THP-1 | 1 |
| 20399648 | 10.1016/j.bmcl.2010.03.087 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine