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Compound Detail

CHEMBL1231486

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(Br)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1231486
Phase Preclinical
Structure Type MOL
InChI Key IGUZFFOBAZCVRK-VAOFZXAKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

389.2
MW (Da)
0.67
ALogP
7
HBA
3
HBD
104.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H13BrN2O5S
MW 389.23
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase
CHEMBL1820
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase IC50 = 3500.0 nM 5.46 Binding affinity towards HSV-1 thymidine kinase 8941385

Literature References

PubMed DOI Target Context # Activities
1652017 10.1021/jm00112a011 E6SM 11
1652017 10.1021/jm00112a011 HEL 7
8941385 10.1021/jm960278v Thymidine kinase 1

Data from ChEMBL 36 via Core Engine