Compound Detail
CHEMBL4081059
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CC(C)=CCCP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4081059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSNPSNZQLQXZIT-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
6.46
ALogP
11
HBA
0
HBD
140.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.14
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrophilin subfamily 3 member A1 CHEMBL4105758 | EC50 | 5.14 | 5.14 | 7300.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrophilin subfamily 3 member A1 | EC50 | = | 7300.0 | nM | 5.14 | Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of T ... | 28218845 |
| K562 | IC50 | = | 9700.0 | nM | 5.01 | Antiproliferative activity against human K562 cells after 72 hrs by fluorescence... | 28218845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28218845 | 10.1021/acs.jmedchem.6b00965 | Butyrophilin subfamily 3 member A1 | 4 |
| 28218845 | 10.1021/acs.jmedchem.6b00965 | K562 | 2 |
| 28218845 | 10.1021/acs.jmedchem.6b00965 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine