Compound Detail
CHEMBL4864480
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Basic Information
| ChEMBL ID | CHEMBL4864480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTRIZQWMYZHDES-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
6.14
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.23 | 7.23 | 59.1 | 1 |
| Prostaglandin E synthase CHEMBL2046261 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.72 | 6.51 | 190.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 59.1 | nM | 7.23 | Inhibition of PGE2 production in LPS-induced mouse RAW264.7 cells | 35931244 |
| Prostaglandin E synthase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-stimu... | 33775835 |
| Prostaglandin E synthase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stim... | 33775835 |
| Prostaglandin E synthase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stim... | 33775835 |
| Prostaglandin E synthase | IC50 | = | 610.0 | nM | 6.21 | Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsome... | 33775835 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9600.0 | nM | 5.02 | Binding affinity to human ERG | 33775835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33775835 | 10.1016/j.bmcl.2021.127992 | ADMET | 6 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | Prostaglandin E synthase | 4 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | A549 | 1 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | Cytochrome P450 1A2 | 1 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | Cytochrome P450 2C9 | 1 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | Cytochrome P450 2C19 | 1 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | Cytochrome P450 2D6 | 1 |
| 33775835 | 10.1016/j.bmcl.2021.127992 | Cytochrome P450 3A4 | 1 |
| 35931244 | 10.1016/j.bmcl.2022.128920 | Unchecked | 1 |
| 35931244 | 10.1016/j.bmcl.2022.128920 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine