Compound Detail
CHEMBL557713
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Basic Information
| ChEMBL ID | CHEMBL557713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDZDKMNEPBYXQX-ALCCZGGFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
4.83
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
EC50 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| GABA-A receptor; GABA-A site (alpha1/beta2 interface) CHEMBL1907597 | EC50 | 4.71 | 4.71 | 19700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay | 19481465 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear... | 19481465 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay | 19481465 |
| GABA-A receptor; GABA-A site (alpha1/beta2 interface) | EC50 | = | 19700.0 | nM | 4.71 | Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes ass... | 21699169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21699169 | 10.1021/jm200186n | GABA-A receptor; GABA-A site (alpha1/beta2 interface) | 3 |
| 19481465 | 10.1016/j.bmc.2009.05.018 | Prostaglandin G/H synthase 1 | 2 |
| 19481465 | 10.1016/j.bmc.2009.05.018 | Prostaglandin G/H synthase 2 | 2 |
| 19481465 | 10.1016/j.bmc.2009.05.018 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 19481465 | 10.1016/j.bmc.2009.05.018 | Unchecked | 1 |
| 21699169 | 10.1021/jm200186n | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine