Compound Detail
CHEMBL196707
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Basic Information
| ChEMBL ID | CHEMBL196707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKLGBZGYRPIFOH-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
15
PK Parameters
7
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
2.36
ALogP
6
HBA
1
HBD
110.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.17
Ki 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.17 | 7.0175 | 67.0 | 4 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 7.17 | 7.17 | 68.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3480.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 619.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.9 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| Cmax | 4233.07 | nM | Rattus norvegicus |
| Cmax | 780.33 | nM | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| Tmax | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 67.0 | nM | 7.17 | Concentration required to inhibit PGD-2 induced chemotaxis of Th2 cells expressi... | 16190744 |
| Prostaglandin D2 receptor 2 | Ki | = | 68.0 | nM | 7.17 | Binding affinity towards human CRTH2 receptor expressed in CHO cells | 16190744 |
| Prostaglandin D2 receptor 2 | Ki | = | 68.0 | nM | 7.17 | Antagonistic activity at CRTH2 in human eosinophils assessed as inhibition of PG... | 22224640 |
| Prostaglandin D2 receptor 2 | IC50 | = | 74.0 | nM | 7.13 | Concentration required to inhibit PGD-2 induced change in the shape of human eos... | 16190744 |
| Prostaglandin D2 receptor 2 | IC50 | = | 106.0 | nM | 6.97 | Inhibition of CRTH2 in human whole blood | 22224640 |
| Prostaglandin D2 receptor 2 | IC50 | = | 158.0 | nM | 6.8 | Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO ce... | 16190744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16190744 | 10.1021/jm050519b | ADMET | 10 |
| - | 10.6019/CHEMBL3301361 | ADMET | 5 |
| 16190744 | 10.1021/jm050519b | Prostaglandin D2 receptor 2 | 4 |
| 22224640 | 10.1021/jm2013997 | Rattus norvegicus | 2 |
| 22224640 | 10.1021/jm2013997 | Prostaglandin D2 receptor 2 | 2 |
| 16190744 | 10.1021/jm050519b | Prostaglandin D2 receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine