Compound Detail
CHEMBL2022577
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Basic Information
| ChEMBL ID | CHEMBL2022577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWJDMRAKYPGSSI-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.92
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.5
EC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.55 | 7.535 | 28.0 | 2 |
| Free fatty acid receptor 1 CHEMBL4422 | Ki | 7.5 | 7.5 | 32.0 | 2 |
| Free fatty acid receptor 1 CHEMBL1795180 | Ki | 6.7 | 6.61 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 28.0 | nM | 7.55 | Agonist activity at human GR40 receptor expressed in CHO cells assessed as incre... | 22242551 |
| Free fatty acid receptor 1 | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at human GP40 receptor expressed in CHO cells assessed as incre... | 22490067 |
| Free fatty acid receptor 1 | Ki | = | 32.0 | nM | 7.5 | Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}me... | 22242551 |
| Free fatty acid receptor 1 | Ki | = | 32.0 | nM | 7.5 | Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}me... | 22490067 |
| Free fatty acid receptor 1 | Ki | = | 200.0 | nM | 6.7 | Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}me... | 22242551 |
| Free fatty acid receptor 1 | Ki | = | 300.0 | nM | 6.52 | Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}me... | 22490067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22242551 | 10.1021/jm2012968 | Rattus norvegicus | 6 |
| 22490067 | 10.1021/jm300170m | Free fatty acid receptor 1 | 4 |
| 22242551 | 10.1021/jm2012968 | Free fatty acid receptor 1 | 3 |
| 22242551 | 10.1021/jm2012968 | No relevant target | 1 |
| 22490067 | 10.1021/jm300170m | HepG2 | 1 |
| 22490067 | 10.1021/jm300170m | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine