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Compound Detail

CHEMBL2367580

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(Br)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2367580
Phase Preclinical
Structure Type MOL
InChI Key SDIRBUIWZUCLRP-JVUFJMBOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

373.2
MW (Da)
0.20
ALogP
7
HBA
3
HBD
117.7
PSA (Ų)
0.71
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 C13H13BrN2O6
MW 373.16
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.23

Activity Summary

IC50 1 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase
CHEMBL1820
 IC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase IC50 = 51000.0 nM 4.29 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