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

CHEMBL3394248

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
CC(C)CCOc1cccc(-c2cc([S+](C)[O-])c(C#N)c(=O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394248
Phase Preclinical
Structure Type MOL
InChI Key BYBQJGHUMXCMLD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.08
ALogP
4
HBA
1
HBD
88.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O3S
MW 344.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase IC50 = 330.0 nM 6.48 Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate... 25486447

Literature References

PubMed DOI Target Context # Activities
25486447 10.1021/jm5012947 Mycobacterium tuberculosis 1
25486447 10.1021/jm5012947 Thymidylate kinase 1

Data from ChEMBL 36 via Core Engine