Compound Detail
CHEMBL221007
DIASTEREOMER 2 Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL221007 |
| Name | DIASTEREOMER 2 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXFFJDQHYLNEJK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
435.9
MW (Da)
4.39
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 9.24 | 8.645 | 0.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 39000.0 | nM | Rattus norvegicus |
| F | 79.0 | % | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | Ki | = | 0.57 | nM | 9.24 | Inhibition of prostaglandin DP receptor | 18570365 |
| Prostaglandin D2 receptor | Ki | = | 8.9 | nM | 8.05 | Binding affinity to human DP receptor expressed in HEK293 cells | 17300164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18570365 | 10.1021/jm800219f | Rattus norvegicus | 4 |
| 18570365 | 10.1021/jm800219f | Liver microsomes | 2 |
| 17300164 | 10.1021/jm0603668 | Prostaglandin D2 receptor | 1 |
| 18570365 | 10.1021/jm800219f | Prostaglandin D2 receptor | 1 |
| 18570365 | 10.1021/jm800219f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine