Compound Detail
CHEMBL4483631
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Basic Information
| ChEMBL ID | CHEMBL4483631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFKLCWVAIINPDB-WKILWMFISA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.30
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 7.6 | 7.6 | 25.0 | 2 |
| Hematopoietic prostaglandin D synthase CHEMBL4523131 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli ... | 30858025 |
| Hematopoietic prostaglandin D synthase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed... | 33059303 |
| Hematopoietic prostaglandin D synthase | EC50 | = | 100.0 | nM | 7.0 | Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PG... | 33059303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33059303 | 10.1016/j.bmc.2020.115791 | Hematopoietic prostaglandin D synthase | 2 |
| 30858025 | 10.1016/j.bmc.2019.02.017 | ADMET | 1 |
| 30858025 | 10.1016/j.bmc.2019.02.017 | Hematopoietic prostaglandin D synthase | 1 |
| 33059303 | 10.1016/j.bmc.2020.115791 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine