Compound Detail
CHEMBL1819396
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Basic Information
| ChEMBL ID | CHEMBL1819396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBQTVQRLGOQNRJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
6.36
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
EC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.84 | 4.84 | 14500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ... | 21591611 |
| Prostaglandin E synthase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... | 21591611 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 10800.0 | nM | 4.97 | Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells c... | 21873070 |
| Unchecked | EC50 | = | 14500.0 | nM | 4.84 | Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and... | 21873070 |
| Unchecked | IC50 | = | 97000.0 | nM | 4.01 | Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and... | 21873070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21591611 | 10.1021/jm200092b | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | Peroxisome proliferator-activated receptor gamma | 2 |
| 21873070 | 10.1016/j.bmc.2011.08.003 | Unchecked | 2 |
| 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 | 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