Compound Detail
CHEMBL260672
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O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
Basic Information
| ChEMBL ID | CHEMBL260672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXKFWNVFUXXEFY-HXUWFJFHSA-N |
2
Targets
4
Activities
2
Assay Types
23
PK Parameters
12
Publications
0
Known Names
Molecular Properties
451.2
MW (Da)
2.76
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.14
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL2291 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.14 | 7.66 | 7.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1180.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1910.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 637.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 339.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 19.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 11.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 3767.4 | nM | Rattus norvegicus |
| Cmax | 361.23 | nM | Rattus norvegicus |
| Cmax | 4321.43 | nM | Canis lupus familiaris |
| Cmax | 152.47 | nM | Canis lupus familiaris |
| F | 32.0 | % | Rattus norvegicus |
| F | 52.0 | % | Canis lupus familiaris |
| F | 32.0 | % | Rattus norvegicus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Homo sapiens |
| Tmax | - | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Tmax | - | hr | Canis lupus familiaris |
| Tmax | 2.67 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]PGD2 from mouse CRTH2 receptor expressed in HEK293 cells | 18318469 |
| Prostaglandin D2 receptor 2 | Ki | = | 5.3 | nM | 8.28 | Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells | 18318469 |
| Prostaglandin D2 receptor 2 | IC50 | = | 7.3 | nM | 8.14 | Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-in... | 18318469 |
| Prostaglandin D2 receptor 2 | IC50 | = | 66.0 | nM | 7.18 | Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [3... | 18318469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18318469 | 10.1021/jm701383e | Rattus norvegicus | 11 |
| 18318469 | 10.1021/jm701383e | Canis familiaris | 10 |
| 18318469 | 10.1021/jm701383e | Prostaglandin D2 receptor 2 | 4 |
| 18318469 | 10.1021/jm701383e | Unchecked | 3 |
| 18318469 | 10.1021/jm701383e | Liver microsomes | 2 |
| 18318469 | 10.1021/jm701383e | Caco-2 | 1 |
| 18318469 | 10.1021/jm701383e | No relevant target | 1 |
| 18318469 | 10.1021/jm701383e | Prostaglandin D2 receptor | 1 |
| 18318469 | 10.1021/jm701383e | Prostaglandin E2 receptor EP2 subtype | 1 |
| 24900359 | 10.1021/ml2001196 | Rattus norvegicus | 1 |
| 24900359 | 10.1021/ml2001196 | Caco-2 | 1 |
| 24900359 | 10.1021/ml2001196 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine