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Compound Detail

CHEMBL2018312

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CC1(C)Oc2ccc(-c3nc(-c4cccc5c(CCC(=O)O)c[nH]c45)no3)cc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018312
Phase Preclinical
Structure Type MOL
InChI Key SVDMXJHEGXWBOL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
4.41
ALogP
6
HBA
2
HBD
110.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O5
MW 405.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.53

Activity Summary

EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 398.11 nM 6.4 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