Compound Detail
CHEMBL3931906
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Basic Information
| ChEMBL ID | CHEMBL3931906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABSJDZWNXDCDKP-UHFFFAOYSA-N |
1
Targets
6
Activities
3
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
3.47
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Ki 2 meas. best 8.22
Kd 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.89 | 8.28 | 1.3 | 3 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Kd | 8.72 | 8.72 | 1.9 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.22 | 8.185 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
| T1/2 | 7.7 | hr | Rattus norvegicus |
| T1/2 | 0.056 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 1.3 | nM | 8.89 | Antagonist activity at DP2 receptor in human isolated eosinophils assessed as in... | 28523115 |
| Prostaglandin D2 receptor 2 | Kd | = | 1.905 | nM | 8.72 | Displacement of [3H]NVP-QAW039 from human DP2 receptor expressed in CHO cell mem... | 28523115 |
| Prostaglandin D2 receptor 2 | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes... | 28523115 |
| Prostaglandin D2 receptor 2 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at DP2 receptor in human whole assessed as inhibition of DK-... | 28523115 |
| Prostaglandin D2 receptor 2 | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes in... | - |
| Prostaglandin D2 receptor 2 | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28523115 | 10.1021/acsmedchemlett.7b00157 | Prostaglandin D2 receptor 2 | 7 |
| 28523115 | 10.1021/acsmedchemlett.7b00157 | Rattus norvegicus | 4 |
Data from ChEMBL 36 via Core Engine