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Compound Detail

CHEMBL3394237

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CS(=O)(=O)NC(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394237
Phase Preclinical
Structure Type MOL
InChI Key BGPXLNXNQKIVOA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
2.16
ALogP
6
HBA
2
HBD
129.1
PSA (Ų)
0.67
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 C21H15N3O5S
MW 421.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase IC50 = 5.0 nM 8.3 Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate... 25486447

Literature References

PubMed DOI Target Context # Activities
25486447 10.1021/jm5012947 Thymidylate kinase 2
25486447 10.1021/jm5012947 No relevant target 1
25486447 10.1021/jm5012947 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine