Compound Detail
CHEMBL3425951
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Basic Information
| ChEMBL ID | CHEMBL3425951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQZUAOABAJEGLH-UHFFFAOYSA-N |
1
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
3.12
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Kd 2 meas. best 6.68
EC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | Kd | 6.68 | 6.575 | 210.0 | 2 |
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 6.52 | 6.43 | 300.0 | 2 |
| Hematopoietic prostaglandin D synthase CHEMBL5879 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | Kd | = | 210.0 | nM | 6.68 | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titr... | 25978964 |
| Hematopoietic prostaglandin D synthase | IC50 | = | 300.0 | nM | 6.52 | Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GS... | 25978964 |
| Hematopoietic prostaglandin D synthase | Kd | = | 340.0 | nM | 6.47 | Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyra... | 25978964 |
| Hematopoietic prostaglandin D synthase | EC50 | = | 350.0 | nM | 6.46 | Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production i... | 25978964 |
| Hematopoietic prostaglandin D synthase | IC50 | = | 460.0 | nM | 6.34 | Inhibition fluorescein-conjugated ligand binding to human HPGDS expressed in Esc... | 25978964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25978964 | 10.1016/j.bmcl.2015.04.065 | Hematopoietic prostaglandin D synthase | 5 |
| 25978964 | 10.1016/j.bmcl.2015.04.065 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine