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Compound Detail

CHEMBL3400910

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CC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3400910
Phase Preclinical
Structure Type MOL
InChI Key SJKZHVPYZVEXMF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
5.63
ALogP
3
HBA
3
HBD
74.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F3N2O3
MW 460.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.05

Activity Summary

EC50 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.4 10.4 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.04 nM 10.4 Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... 25532755

Literature References

PubMed DOI Target Context # Activities
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine 1-phosphate receptor 1 2

Data from ChEMBL 36 via Core Engine