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Compound Detail

CHEMBL5410785

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CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CO)COP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410785
Phase Preclinical
Structure Type MOL
InChI Key PALVOIADDFXQGT-AVQMFFATSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
4.81
ALogP
5
HBA
3
HBD
113.3
PSA (Ų)
0.12
QED
0
Ro5 Violations
19
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H39O7P
MW 434.51
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 1.47

Activity Summary

EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 2511.89 nM 5.6 Modulation of S1PR1 (unknown origin) 36758307

Literature References

PubMed DOI Target Context # Activities
36758307 10.1016/j.ejmech.2023.115182 Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine