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Compound Detail

CHEMBL3394160

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

Basic Information

ChEMBL ID CHEMBL3394160
Phase Preclinical
Structure Type MOL
InChI Key UTDRAVLSXNAKDP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.72
ALogP
3
HBA
2
HBD
79.4
PSA (Ų)
0.76
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 C20H17NO4
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase IC50 = 1200.0 nM 5.92 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