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Compound Detail

CHEMBL2018322

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CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCc5nnn[nH]5)c[nH]c34)no2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018322
Phase Preclinical
Structure Type MOL
InChI Key SCKUJHJNDYGENY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
4.62
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.37
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 C22H20ClN7O2
MW 449.90
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

EC50 1 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.07943 nM 10.1 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