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Compound Detail

CHEMBL3400913

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N#Cc1cc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc(OC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3400913
Phase Preclinical
Structure Type MOL
InChI Key ZWUOIYPLNUGIQK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
4.18
ALogP
5
HBA
3
HBD
107.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3N3O4
MW 445.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.40

Activity Summary

EC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 220.0 nM 6.66 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