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Compound Detail

CHEMBL3394245

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C[S+]([O-])c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c(=O)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394245
Phase Preclinical
Structure Type MOL
InChI Key LDLFTWUQLJNHAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
2.55
ALogP
4
HBA
1
HBD
88.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9F3N2O3S
MW 342.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase IC50 = 240.0 nM 6.62 Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate... 25486447

Literature References

PubMed DOI Target Context # Activities
25486447 10.1021/jm5012947 Unchecked 3
25486447 10.1021/jm5012947 Thymidylate kinase 2
25486447 10.1021/jm5012947 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine