Compound Detail
CHEMBL551813
BI-671800 🧪 Phase II
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
🧪 Phase II
CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL551813 |
| Name | BI-671800 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | XEOSTBFUCNZKGS-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
3
PK Parameters
11
Publications
4
Known Names
1
Indications
1
Mechanisms
Molecular Properties
501.5
MW (Da)
4.10
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| G protein-coupled receptor 44 antagonist | ANTAGONIST | Prostaglandin D2 receptor 2 | ✓ | ✓ |
Indications
Asthma
Activity Summary
IC50 6 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.38 | 6.57 | 42.0 | 3 |
| Blood CHEMBL613416 | IC50 | 6.13 | 6.13 | 744.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 4.2 | 4.2 | 62600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.47 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 18.62 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 42.0 | nM | 7.38 | Displacement of [3H]PGD2 from human prostaglandin D2 receptor | 19608418 |
| Prostaglandin D2 receptor 2 | IC50 | = | 626.0 | nM | 6.2 | Antagonist activity at CRTH2 in human eosinophils assessed as inhibition of PGD2... | 22224640 |
| Prostaglandin D2 receptor 2 | IC50 | = | 744.0 | nM | 6.13 | Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of hum... | 19608418 |
| Blood | IC50 | = | 744.0 | nM | 6.13 | Inhibition of eosinophil degranulation in human whole blood assessed as change i... | 19608418 |
| Prostaglandin D2 receptor | IC50 | = | 25600.0 | nM | 4.59 | Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membra... | 19608418 |
| Thromboxane A2 receptor | IC50 | = | 62600.0 | nM | 4.2 | Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membran... | 19608418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 6 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Prostaglandin D2 receptor 2 | 2 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Cytochrome P450 3A4 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Blood | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Prostaglandin D2 receptor | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Thromboxane A2 receptor | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Prostacyclin receptor | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Cytochrome P450 2C9 | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Cytochrome P450 2D6 | 1 |
| 22224640 | 10.1021/jm2013997 | Prostaglandin D2 receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine