Compound Detail
CHEMBL2110174
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
C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2110174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDVPFTHPCRNQRN-MDKUMFKTSA-M |
| Parent Compound | CHEMBL2093045 |
| Active Moiety | CHEMBL2093045 |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
5.91
ALogP
5
HBA
1
HBD
81.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.14 | 6.1 | 720.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 10.3 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Simiiformes |
| T1/2 | 5.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 34.0 | nM | 7.47 | Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neu... | 10691695 |
| Homo sapiens | IC50 | = | 720.0 | nM | 6.14 | Inhibition of Calcium Ionophore (A-23187)-stimulated LTB4 formation in Human who... | 10691695 |
| Homo sapiens | IC50 | = | 870.0 | nM | 6.06 | Inhibition of Leukotriene biosynthesis in human whole blood assessed as inhibiti... | 28784429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10691695 | 10.1021/jm9904102 | Rattus norvegicus | 3 |
| 10691695 | 10.1021/jm9904102 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 10691695 | 10.1021/jm9904102 | Homo sapiens | 1 |
| 10691695 | 10.1021/jm9904102 | ADMET | 1 |
| 10691695 | 10.1021/jm9904102 | Canis familiaris | 1 |
| 28784429 | 10.1016/j.ejmech.2017.07.019 | Homo sapiens | 1 |
| 28784429 | 10.1016/j.ejmech.2017.07.019 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine