Compound Detail
CHEMBL5272443
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O=C(N[C@H]1CC[C@H](N[C@H](CO)C(F)(F)F)CC1)c1cnc2cc(C3CC3)ncc2c1
Basic Information
| ChEMBL ID | CHEMBL5272443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTMIRLYSNJNTGO-GPMSIDNRSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
3.06
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.51
IC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Hematopoietic prostaglandin D synthase CHEMBL4523131 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed... | 33059303 |
| Hematopoietic prostaglandin D synthase | EC50 | = | 310.0 | nM | 6.51 | 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 | ADMET | 3 |
| 33059303 | 10.1016/j.bmc.2020.115791 | Hematopoietic prostaglandin D synthase | 2 |
| 33059303 | 10.1016/j.bmc.2020.115791 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine