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Compound Detail

CHEMBL4088948

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C/C(=C\CCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088948
Phase Preclinical
Structure Type MOL
InChI Key IPOCPVGCROEFJO-NTEUORMPSA-N
3
Targets
16
Activities
2
Assay Types
1
PK Parameters
18
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
3.64
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.25
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 C18H33O8P
MW 408.43
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.86

Activity Summary

EC50 15 meas. best 8.27
IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrophilin subfamily 3 member A1
CHEMBL4105758
 EC50 8.27 8.18 5.4 5
Unchecked
CHEMBL612545
 EC50 8.27 7.7589 5.4 9
PBMC
CHEMBL613107
 EC50 8.27 8.27 5.4 1
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.4 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 = 5.4 nM 8.27 Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of in... 28218845
Butyrophilin subfamily 3 member A1 EC50 = 5.4 nM 8.27 Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdel... 30199251
PBMC EC50 = 5.4 nM 8.27 Activation of cell proliferation in human PBMC incubated for 72 hrs by Cell Quan... 31531198
Butyrophilin subfamily 3 member A1 EC50 = 5.4 nM 8.27 Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as i... 31268699
Butyrophilin subfamily 3 member A1 EC50 = 5.4 nM 8.27 Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assesse... 33488975
Unchecked EC50 = 5.4 nM 8.27 Induction of IL2-stimulated human PBMC-derived Vgamma9Vdelta2 T cells proliferat... 32912439
Unchecked EC50 = 5.4 nM 8.27 Induction of cell proliferation in human Vgamma9Vdelta2-T cells stimulated with ... 35178171
Unchecked EC50 = 5.4 nM 8.27 Induction of Vgamma9Vdelta2 T cell proliferation in human peripheral blood 35405283
Butyrophilin subfamily 3 member A1 EC50 = 15.0 nM 7.82 Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as i... 31268699
Unchecked EC50 = 24.0 nM 7.62 Induction of IFN-gamma production in human Vgamma9Vdelta2-T cells incubated for ... 35178171
Unchecked EC50 = 24.0 nM 7.62 Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea... 35405283
Unchecked EC50 = 30.0 nM 7.52 Induction of IFN-gamma production in human Vgamma9Vdelta2-T cells incubated for ... 35178171
Unchecked EC50 = 30.0 nM 7.52 Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea... 35405283
Unchecked EC50 = 43.0 nM 7.37 Induction of IFN-gamma production in human Vgamma9Vdelta2-T cells incubated for ... 35178171
Unchecked EC50 = 43.0 nM 7.37 Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea... 35405283
Unchecked IC50 = 600.0 nM 6.22 Toxicity in human Vgamma9/Vdelta2 T cells treated for 72 hrs measured on day 11 ... 28218845

Literature References

PubMed DOI Target Context # Activities
35405283 10.1016/j.bmcl.2022.128724 Unchecked 5
28218845 10.1021/acs.jmedchem.6b00965 Butyrophilin subfamily 3 member A1 4
35178171 10.1021/acsmedchemlett.1c00408 Unchecked 4
33488975 10.1021/acsmedchemlett.0c00586 ADMET 4
31268699 10.1021/acs.jmedchem.9b00825 Butyrophilin subfamily 3 member A1 4
30199251 10.1021/acs.jmedchem.8b00655 ADMET 4
30199251 10.1021/acs.jmedchem.8b00655 Butyrophilin subfamily 3 member A1 4
31268699 10.1021/acs.jmedchem.9b00825 ADMET 2
35178171 10.1021/acsmedchemlett.1c00408 ADMET 2
28218845 10.1021/acs.jmedchem.6b00965 Unchecked 2
31531198 10.1021/acsmedchemlett.9b00153 PBMC 1
31531198 10.1021/acsmedchemlett.9b00153 ADMET 1
31268699 10.1021/acs.jmedchem.9b00825 No relevant target 1
33488975 10.1021/acsmedchemlett.0c00586 Butyrophilin subfamily 3 member A1 1
32912439 10.1016/j.bmc.2020.115666 Unchecked 1
35178171 10.1021/acsmedchemlett.1c00408 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