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Compound Detail

CHEMBL3394149

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COc1ccc(-c2cc(SC)c(C#N)c(=O)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394149
Phase Preclinical
Structure Type MOL
InChI Key ZUZDXXHSEMWLSJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.64
ALogP
4
HBA
1
HBD
65.9
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 C14H12N2O2S
MW 272.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase IC50 = 7700.0 nM 5.11 Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate... 25486447

Literature References

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

Data from ChEMBL 36 via Core Engine