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Compound Detail

CHEMBL579222

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CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H](C)[C@H](N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579222
Phase Preclinical
Structure Type MOL
InChI Key JWECPZKJJBLTTR-NUJGCVRESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
2.75
ALogP
8
HBA
4
HBD
165.6
PSA (Ų)
0.13
QED
0
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H38NO9P
MW 455.49
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.85

Activity Summary

EC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast cell
CHEMBL613709
 EC50 7.3 7.06 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast cell EC50 = 50.0 nM 7.3 Induction of C57BL/6 mouse peritoneal mast cell degradation assessed as concanav... 19743861
Mast cell EC50 = 150.0 nM 6.82 Induction of Wistar rat peritoneal mast cell degradation assessed as concanavali... 19743861

Literature References

PubMed DOI Target Context # Activities
19743861 10.1021/jm900598m Mast cell 2

Data from ChEMBL 36 via Core Engine