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Compound Detail

CHEMBL4743632

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COC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743632
Phase Preclinical
Structure Type MOL
InChI Key DZZKNRBNLOBURN-JVMCCQDESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
2.74
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
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 0.76

Activity Summary

EC50 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrophilin subfamily 3 member A1
CHEMBL4105758
 EC50 9.21 9.21 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Butyrophilin subfamily 3 member A1 EC50 = 0.617 nM 9.21 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