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Compound Detail

CHEMBL3394155

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CCNC(=O)Nc1ccc(-c2cc(-c3cccc(OC)c3)[nH]c(=O)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394155
Phase Preclinical
Structure Type MOL
InChI Key YOURKDRSECYPCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.73
ALogP
4
HBA
3
HBD
107.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O3
MW 388.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase IC50 = 250.0 nM 6.6 Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate... 25486447

Literature References

PubMed DOI Target Context # Activities
25486447 10.1021/jm5012947 Thymidylate kinase 2

Data from ChEMBL 36 via Core Engine