Compound Detail
CHEMBL2151191
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C[C@@H]1[C@H](C)[C@@H](c2ccc3c(c2)OCO3)O[C@@H]1c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL2151191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFUXQRHAJWXPGP-YLYZPZNOSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
4.23
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 5.66 | 5.63 | 2200.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.46 | 4.46 | 34900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 | IC50 | = | 2200.0 | nM | 5.66 | Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins ... | 23002419 |
| Mitogen-activated protein kinase 9 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincuba... | 23002419 |
| NON-PROTEIN TARGET | IC50 | = | 34900.0 | nM | 4.46 | Antiplatelet activity against New Zealand white rabbit platelets assessed as inh... | 24387347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23002419 | 10.1021/ml300129b | Mitogen-activated protein kinase 9 | 4 |
| 24387347 | 10.1021/np400772h | NON-PROTEIN TARGET | 4 |
| 24927000 | 10.1021/np4010536 | Amyloid-beta precursor protein | 4 |
| 23002419 | 10.1021/ml300129b | Mitogen-activated protein kinase 14 | 2 |
| 23002419 | 10.1021/ml300129b | Mitogen-activated protein kinase 1 | 2 |
| 23002419 | 10.1021/ml300129b | Unchecked | 2 |
| 23002419 | 10.1021/ml300129b | c-Jun N-terminal kinase, JNK | 2 |
| 24927000 | 10.1021/np4010536 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine