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Compound Detail

CHEMBL2018179

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CC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018179
Phase Preclinical
Structure Type MOL
InChI Key JMIFOBXVJXOAPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
4.74
ALogP
6
HBA
2
HBD
114.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN4O4
MW 426.86
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

EC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.3981 nM 9.4 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