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Compound Detail

CHEMBL1160993

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Cc1cn([C@H]2C[C@H](CF)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160993
Phase Preclinical
Structure Type MOL
InChI Key FRCFVCUGTVLSMX-IWSPIJDZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
-0.17
ALogP
6
HBA
3
HBD
130.8
PSA (Ų)
0.64
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 C11H16FN2O7P
MW 338.23
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.65

Activity Summary

Ki 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 Ki 4.82 4.82 15000.0 2
Thymidine kinase, cytosolic
CHEMBL2883
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase Ki = 15000.0 nM 4.82 In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tubercu... 12930144
Thymidylate kinase Ki = 15000.0 nM 4.82 Inhibition of recombinant Mycobacterium tuberculosis TMPK overexpressed in Esche... 36459759
Thymidine kinase, cytosolic Ki = 40000.0 nM 4.4 In Vitro inhibition of Thymidine Monophosphatase Kinase (TMPKh) 12930144

Literature References

PubMed DOI Target Context # Activities
12930144 10.1021/jm021108n Thymidylate kinase 1
12930144 10.1021/jm021108n Thymidine kinase, cytosolic 1
12930144 10.1021/jm021108n Unchecked 1
36459759 10.1016/j.ejmech.2022.114946 Thymidylate kinase 1

Data from ChEMBL 36 via Core Engine