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Compound Detail

CHEMBL322925

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CC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322925
Phase Preclinical
Structure Type MOL
InChI Key LZNCDIRWZZLADL-IVZWLZJFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
-1.37
ALogP
6
HBA
3
HBD
113.4
PSA (Ų)
0.63
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 C12H17N3O5
MW 283.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.45

Activity Summary

Ki 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 Ki 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase Ki = 90000.0 nM 4.05 Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacteri... 12941330

Literature References

PubMed DOI Target Context # Activities
395303 10.1021/jm00198a017 Unchecked 2
12941330 10.1016/s0960-894x(03)00643-7 Thymidylate kinase 1
458818 10.1021/jm00192a005 Thymidine kinase, cytosolic 1

Data from ChEMBL 36 via Core Engine