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Compound Detail

CHEMBL1089558

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CCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089558
Phase Preclinical
Structure Type MOL
InChI Key SPYWTTPKTMFRKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
3.54
ALogP
5
HBA
4
HBD
122.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28F2NO6P
MW 459.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.20

Activity Summary

EC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 1.2 nM 8.92 Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed ... 20337461

Literature References

PubMed DOI Target Context # Activities
20337461 10.1021/jm901776q Sphingosine 1-phosphate receptor 1 1
20337461 10.1021/jm901776q Sphingosine 1-phosphate receptor 3 1
20337461 10.1021/jm901776q Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine