Compound Detail
CHEMBL5289730
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C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cc1Cl
Basic Information
| ChEMBL ID | CHEMBL5289730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RREFSIHJZPUKPM-JQFCIGGWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
416.9
MW (Da)
3.94
ALogP
5
HBA
2
HBD
78.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.41
IC50 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Hematopoietic prostaglandin D synthase CHEMBL4523131 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | IC50 | = | 3.8 | nM | 8.42 | Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed... | 33059303 |
| Hematopoietic prostaglandin D synthase | EC50 | = | 3.9 | nM | 8.41 | 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 |
Data from ChEMBL 36 via Core Engine