Compound Detail
CHEMBL1774043
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
COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
Basic Information
| ChEMBL ID | CHEMBL1774043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLFCKQWVMXDHDU-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
6.08
ALogP
6
HBA
1
HBD
95.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.2
IC50 2 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 10.2 | 10.2 | 0.1 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| Cytochrome c oxidase subunit 1 CHEMBL6173 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 0.063 | nM | 10.2 | Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as ... | 21493064 |
| Cholecystokinin receptor type A | IC50 | = | 0.22 | nM | 9.66 | Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells... | 21493064 |
| Cholecystokinin receptor type A | EC50 | = | 0.6 | nM | 9.22 | Agonist activity at mouse CCK1 receptor expressed in CHO Flip cells assessed as ... | 21493064 |
| Cannabinoid receptor 2 | EC50 | = | 38.0 | nM | 7.42 | Agonist activity at CB2 receptor | 21493064 |
| Cytochrome c oxidase subunit 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of COX1 | 21493064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21493064 | 10.1016/j.bmcl.2011.03.069 | Cholecystokinin receptor type A | 5 |
| 21493064 | 10.1016/j.bmcl.2011.03.069 | Mus musculus | 3 |
| 21493064 | 10.1016/j.bmcl.2011.03.069 | Cannabinoid receptor 2 | 2 |
| 21493064 | 10.1016/j.bmcl.2011.03.069 | Cytochrome c oxidase subunit 1 | 1 |
| 21493064 | 10.1016/j.bmcl.2011.03.069 | Gastrin/cholecystokinin type B receptor | 1 |
| 21493064 | 10.1016/j.bmcl.2011.03.069 | Potassium voltage-gated channel subfamily E member 1 | 1 |
Data from ChEMBL 36 via Core Engine