Compound Detail
CHEMBL1773877
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Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL1773877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAZYNSFCRNJVOU-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
5.84
ALogP
7
HBA
1
HBD
105.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.19
IC50 2 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 10.47 | 10.47 | 0.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 10.19 | 10.19 | 0.1 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | EC50 | 9.92 | 9.92 | 0.1 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.21 | 7.21 | 61.0 | 1 |
| Cytochrome c oxidase subunit 1 CHEMBL6173 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 0.034 | nM | 10.47 | Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells... | 21493064 |
| Cholecystokinin receptor type A | EC50 | = | 0.065 | nM | 10.19 | Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as ... | 21493064 |
| Cholecystokinin receptor type A | EC50 | = | 0.12 | nM | 9.92 | Agonist activity at mouse CCK1 receptor expressed in CHO Flip cells assessed as ... | 21493064 |
| Cannabinoid receptor 2 | EC50 | = | 61.0 | nM | 7.21 | Agonist activity at CB2 receptor | 21493064 |
| Cytochrome c oxidase subunit 1 | IC50 | = | 240.0 | nM | 6.62 | 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 | 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