Compound Detail
CHEMBL4204584
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Basic Information
| ChEMBL ID | CHEMBL4204584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSHIPDCBCPUGHS-OVCLIPMQSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.13
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.96
IC50 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrophilin subfamily 3 member A1 CHEMBL4105758 | EC50 | 8.96 | 7.545 | 1.1 | 2 |
| K562 CHEMBL385 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrophilin subfamily 3 member A1 | EC50 | = | 1.1 | nM | 8.96 | Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdel... | 30199251 |
| Butyrophilin subfamily 3 member A1 | EC50 | = | 740.0 | nM | 6.13 | Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K56... | 30199251 |
| K562 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity in human K562 cells assessed as reduction in cell viability incubat... | 30199251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30199251 | 10.1021/acs.jmedchem.8b00655 | Butyrophilin subfamily 3 member A1 | 5 |
| 30199251 | 10.1021/acs.jmedchem.8b00655 | ADMET | 3 |
| 30199251 | 10.1021/acs.jmedchem.8b00655 | K562 | 1 |
Data from ChEMBL 36 via Core Engine