Compound Detail
CHEMBL1172222
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Basic Information
| ChEMBL ID | CHEMBL1172222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMSYHMKFDMLGNZ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
5.37
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.75
EC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.75 | 5.525 | 1800.0 | 2 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.62 | 4.62 | 24200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ... | 21591611 |
| Prostaglandin E synthase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... | 21591611 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human recombinant 5-lipoxygenase-mediated product formation from a... | 21591611 |
| Unchecked | EC50 | = | 24200.0 | nM | 4.62 | Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... | 20503989 |
| Unchecked | IC50 | = | 25200.0 | nM | 4.6 | Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... | 20503989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20503989 | 10.1021/jm1003073 | Unchecked | 2 |
| 21591611 | 10.1021/jm200092b | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 20503989 | 10.1021/jm1003073 | Prostaglandin G/H synthase 2 | 1 |
| 20503989 | 10.1021/jm1003073 | Prostaglandin G/H synthase 1 | 1 |
| 20503989 | 10.1021/jm1003073 | CHO | 1 |
| 20503989 | 10.1021/jm1003073 | Peroxisome proliferator-activated receptor gamma | 1 |
| 20503989 | 10.1021/jm1003073 | Peroxisome proliferator-activated receptor delta | 1 |
| 20503989 | 10.1021/jm1003073 | Peroxisome proliferator-activated receptor alpha | 1 |
| 21591611 | 10.1021/jm200092b | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine