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Compound Detail

CHEMBL3394157

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COc1cccc(-c2cc(-c3ccc(NC(C)=O)cc3)c(C#N)c(=O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394157
Phase Preclinical
Structure Type MOL
InChI Key SLZNDCNKKFZQMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.55
ALogP
4
HBA
2
HBD
95.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O3
MW 359.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase IC50 = 430.0 nM 6.37 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