Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2018178

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)O)cc4c3)no2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018178
Phase Preclinical
Structure Type MOL
InChI Key BDCWNTKFYUWIAJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
5.34
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.41
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 C22H20ClN3O4
MW 425.87
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

EC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.1995 nM 9.7 Agonist activity at S1P1 receptor by Tango assay 22429468

Literature References

PubMed DOI Target Context # Activities
22429468 10.1016/j.bmcl.2012.02.083 Sphingosine 1-phosphate receptor 1 1
22429468 10.1016/j.bmcl.2012.02.083 Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine