Compound Detail
CHEMBL116837
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
CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL116837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXBHFWFKSIYJEK-MFJOXFORSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
5.59
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 9.4 | 9.2 | 0.4 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 0.4 | nM | 9.4 | Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl... | 9357516 |
| Thromboxane A2 receptor | IC50 | = | 96.0 | nM | 7.02 | Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX... | 9357516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| 9357516 | 10.1021/jm970343g | Cavia porcellus | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 4 |
| 9357516 | 10.1021/jm970343g | Prostaglandin D2 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Casein kinase I isoform delta | 1 |
Data from ChEMBL 36 via Core Engine