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

CHEMBL5415947

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
O=C(Nc1c2c(nn1-c1ccncc1)CSC2)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415947
Phase Preclinical
Structure Type MOL
InChI Key GVNKRMPJJSHUOI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
4.42
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N4OS
MW 372.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.89

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3826871
 IC50 5.57 5.57 2700.0 1
Autotaxin
CHEMBL3691
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 2700.0 nM 5.57 Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15... 36702053
Autotaxin IC50 = 5300.0 nM 5.28 Inhibition of human ATX using LPC as substrate preincubated with compound for 15... 36702053

Literature References

PubMed DOI Target Context # Activities
36702053 10.1016/j.ejmech.2023.115130 Autotaxin 2

Data from ChEMBL 36 via Core Engine