Compound Detail
CHEMBL3397710
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Basic Information
| ChEMBL ID | CHEMBL3397710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGSHDGNNMTWCFI-CJLVFECKSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
7.52
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
EC50 2 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 4.93 | 4.93 | 11700.0 | 1 |
| Presenilin-1 CHEMBL2473 | EC50 | 4.85 | 4.85 | 14100.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for... | 25575659 |
| Prostaglandin E synthase | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated hu... | 25575659 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 11700.0 | nM | 4.93 | Activation of human PPARgamma ligand binding domain expressed in COS7 cells by d... | 25575659 |
| Presenilin-1 | EC50 | = | 14100.0 | nM | 4.85 | Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Presenilin-1 | IC50 | = | 19300.0 | nM | 4.71 | Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Presenilin-1 | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Peroxisome proliferator-activated receptor gamma | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Prostaglandin G/H synthase 1 | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Prostaglandin G/H synthase 2 | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine