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Compound Detail

CHEMBL2059670

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CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059670
Phase Preclinical
Structure Type MOL
InChI Key ZZTOKGLTVIDFJO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
6.65
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N2O3S
MW 478.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.79

Activity Summary

EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.00014 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 1.995 nM 8.7 Agonist activity against S1P1 receptor by cell based FRET assay 22500954

Literature References

PubMed DOI Target Context # Activities
22500954 10.1021/jm2016107 Sphingosine 1-phosphate receptor 1 1
22500954 10.1021/jm2016107 Plasma 1

Data from ChEMBL 36 via Core Engine