Compound Detail
CHEMBL3425952
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Basic Information
| ChEMBL ID | CHEMBL3425952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPSPJIVDNLKGAJ-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
300.3
MW (Da)
1.98
ALogP
5
HBA
2
HBD
93.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Kd 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 6.77 | 6.155 | 170.0 | 2 |
| Hematopoietic prostaglandin D synthase CHEMBL5879 | Kd | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | IC50 | = | 170.0 | nM | 6.77 | Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GS... | 25978964 |
| Hematopoietic prostaglandin D synthase | Kd | = | 650.0 | nM | 6.19 | Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyra... | 25978964 |
| Hematopoietic prostaglandin D synthase | IC50 | = | 2900.0 | nM | 5.54 | 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 | 3 |
| 25978964 | 10.1016/j.bmcl.2015.04.065 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine