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

CHEMBL4297542

GSK-2018682
Phase I
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
Phase I
CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297542
Name GSK-2018682
Phase Phase I
Structure Type MOL
InChI Key NFIGDBFIDKDNIG-UHFFFAOYSA-N

Known Names

Gsk-2018682 Gsk2018682
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
2
Known Names
2
Indications

Molecular Properties

440.9
MW (Da)
5.06
ALogP
7
HBA
1
HBD
103.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C22H21ClN4O4
MW 440.89
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.59

Indications

Multiple Sclerosis Multiple Sclerosis, Relapsing-Remitting

Activity Summary

EC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 7.7 7.7 19.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 19.95 nM 7.7 Modulation of S1PR1 (unknown origin) 36758307

Literature References

PubMed DOI Target Context # Activities
36758307 10.1016/j.ejmech.2023.115182 Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine