Compound Detail
CHEMBL4302450
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Basic Information
| ChEMBL ID | CHEMBL4302450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYYUHBYKZCBOPY-ZZXKWVIFSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
260.1
MW (Da)
0.61
ALogP
4
HBA
4
HBD
124.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.7
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrophilin subfamily 3 member A1 CHEMBL4105758 | EC50 | 8.7 | 7.885 | 2.0 | 2 |
| Butyrophilin subfamily 3 member A1 CHEMBL4105758 | IC50 | 5.1 | 5.1 | 7870.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrophilin subfamily 3 member A1 | EC50 | = | 2.0 | nM | 8.7 | Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as i... | 31268699 |
| Butyrophilin subfamily 3 member A1 | EC50 | = | 86.0 | nM | 7.07 | Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as i... | 31268699 |
| Butyrophilin subfamily 3 member A1 | IC50 | = | 7870.0 | nM | 5.1 | Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction d... | 31268699 |
| Butyrophilin subfamily 3 member A1 | IC50 | = | 7870.0 | nM | 5.1 | Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 B30.2 domain (unkn... | 31268699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31268699 | 10.1021/acs.jmedchem.9b00825 | Butyrophilin subfamily 3 member A1 | 4 |
Data from ChEMBL 36 via Core Engine