Compound Detail
CHEMBL2170363
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2170363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRROTXMOLOPGME-XTCLZLMSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
6.59
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ... | 21591611 |
| Prostaglandin E synthase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... | 21591611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21591611 | 10.1021/jm200092b | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 21591611 | 10.1021/jm200092b | Cytochrome c oxidase subunit 2 | 1 |
| 21591611 | 10.1021/jm200092b | Cytochrome c oxidase subunit 1 | 1 |
| 21591611 | 10.1021/jm200092b | Prostaglandin E synthase | 1 |
| 21591611 | 10.1021/jm200092b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine