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Compound Detail

CHEMBL3394232

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COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394232
Phase Preclinical
Structure Type MOL
InChI Key IPLSDAAMDQSJPJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.39
ALogP
4
HBA
2
HBD
103.2
PSA (Ų)
0.73
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 C22H16N2O4
MW 372.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.19

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 No relevant target 1
25486447 10.1021/jm5012947 Mycobacterium tuberculosis 1
25486447 10.1021/jm5012947 Thymidylate kinase 1

Data from ChEMBL 36 via Core Engine