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Compound Detail

CHEMBL4746113

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C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746113
Phase Preclinical
Structure Type MOL
InChI Key MRVPZKQGAYTXHJ-WESGCFAHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.52
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H28NO5P
MW 369.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.58

Activity Summary

EC50 1 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrophilin subfamily 3 member A1
CHEMBL4105758
 EC50 9.29 9.29 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Butyrophilin subfamily 3 member A1 EC50 = 0.519 nM 9.29 Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assesse... 32930595

Literature References

PubMed DOI Target Context # Activities
32930595 10.1021/acs.jmedchem.0c01232 Butyrophilin subfamily 3 member A1 1

Data from ChEMBL 36 via Core Engine