Compound Detail
CHEMBL1819398
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Basic Information
| ChEMBL ID | CHEMBL1819398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKGAEKCVLMWPOE-NJNXFGOHSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
8.04
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
EC50 1 meas. best 5.51
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 |
| Unchecked CHEMBL612545 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.41 | 5.41 | 3900.0 | 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 |
| Unchecked | EC50 | = | 3100.0 | nM | 5.51 | Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and... | 21873070 |
| Prostaglandin E synthase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... | 21591611 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and... | 21873070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21873070 | 10.1016/j.bmc.2011.08.003 | Unchecked | 4 |
| 21591611 | 10.1021/jm200092b | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | CHO | 1 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | Peroxisome proliferator-activated receptor alpha | 1 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | Peroxisome proliferator-activated receptor delta | 1 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | Peroxisome proliferator-activated receptor gamma | 1 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | Prostaglandin G/H synthase 1 | 1 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | Prostaglandin G/H synthase 2 | 1 |
| 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