Compound Detail
CHEMBL4100677
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Basic Information
| ChEMBL ID | CHEMBL4100677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQJFPDDDKBWBAG-UHFFFAOYSA-N |
1
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
354.1
MW (Da)
1.35
ALogP
8
HBA
2
HBD
148.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.52
IC50 1 meas. best 8.07
Ki 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 35 CHEMBL1293267 | EC50 | 8.52 | 7.9275 | 3.0 | 4 |
| G-protein coupled receptor 35 CHEMBL1293267 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| G-protein coupled receptor 35 CHEMBL1293267 | Ki | 7.29 | 7.29 | 51.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 35 | EC50 | = | 3.0 | nM | 8.52 | Agonist activity at GPR-35 in human HT-29 cells incubated for 1 hr by DMR assay | 37077394 |
| G-protein coupled receptor 35 | EC50 | = | 5.8 | nM | 8.24 | Agonist activity at GPR35 in human HT-29 cells by DMR assay | 27976894 |
| G-protein coupled receptor 35 | EC50 | = | 5.781 | nM | 8.24 | Agonist activity at GPR35 in human HT-29 cells by DMR assay | 27976894 |
| G-protein coupled receptor 35 | IC50 | = | 8.6 | nM | 8.07 | Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell des... | 27976894 |
| G-protein coupled receptor 35 | Ki | = | 51.0 | nM | 7.29 | Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... | 37077394 |
| G-protein coupled receptor 35 | EC50 | = | 197.0 | nM | 6.71 | Agonist activity at TEV protease cleavage site linked GAL4-VP16-fused GPR35 in h... | 27976894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27976894 | 10.1021/acs.jmedchem.6b01431 | G-protein coupled receptor 35 | 7 |
| 37077394 | 10.1021/acsmedchemlett.2c00461 | G-protein coupled receptor 35 | 2 |
| 27976894 | 10.1021/acs.jmedchem.6b01431 | Histamine H1 receptor | 1 |
| 27976894 | 10.1021/acs.jmedchem.6b01431 | Hydroxycarboxylic acid receptor 2 | 1 |
| 27976894 | 10.1021/acs.jmedchem.6b01431 | Beta-2 adrenergic receptor | 1 |
| 27976894 | 10.1021/acs.jmedchem.6b01431 | Type-1 angiotensin II receptor | 1 |
| 27976894 | 10.1021/acs.jmedchem.6b01431 | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine