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Compound Detail

CHEMBL4204044

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CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204044
Phase Preclinical
Structure Type MOL
InChI Key SLAPQSNZDWCBOC-RIYZIHGNSA-N
2
Targets
8
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
2.74
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24NO5P
MW 341.34
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.59

Activity Summary

EC50 8 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrophilin subfamily 3 member A1
CHEMBL4105758
 EC50 9.44 7.192 0.4 5
Unchecked
CHEMBL612545
 EC50 7.29 6.5833 51.0 3

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 = 0.36 nM 9.44 Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdel... 30199251
Butyrophilin subfamily 3 member A1 EC50 = 51.0 nM 7.29 Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma ... 31531198
Unchecked EC50 = 51.0 nM 7.29 Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea... 35405283
Butyrophilin subfamily 3 member A1 EC50 = 170.0 nM 6.77 Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K56... 30199251
Butyrophilin subfamily 3 member A1 EC50 = 230.0 nM 6.64 Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma ... 31531198
Unchecked EC50 = 230.0 nM 6.64 Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea... 35405283
Butyrophilin subfamily 3 member A1 EC50 = 1500.0 nM 5.82 Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma ... 31531198
Unchecked EC50 = 1500.0 nM 5.82 Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea... 35405283

Literature References

PubMed DOI Target Context # Activities
30199251 10.1021/acs.jmedchem.8b00655 Butyrophilin subfamily 3 member A1 5
35405283 10.1016/j.bmcl.2022.128724 Unchecked 4
30199251 10.1021/acs.jmedchem.8b00655 ADMET 3
31531198 10.1021/acsmedchemlett.9b00153 Butyrophilin subfamily 3 member A1 3
30199251 10.1021/acs.jmedchem.8b00655 K562 1
35405283 10.1016/j.bmcl.2022.128724 ADMET 1
35405283 10.1016/j.bmcl.2022.128724 K562 1

Data from ChEMBL 36 via Core Engine