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Compound Detail

CHEMBL157220

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Oc1[nH]c(Nc2cccc(C(Cl)=C(Cl)Cl)c2)nc2ncnc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157220
Phase Preclinical
Structure Type MOL
InChI Key KBBVZLCYVDAZBG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.6
MW (Da)
4.10
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.66
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 C13H8Cl3N5O
MW 356.60
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase
CHEMBL1795127
 IC50 4.16 4.16 70000.0 1
Thymidine kinase
CHEMBL3415
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase IC50 = 70000.0 nM 4.16 Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate do... 7837239
Thymidine kinase IC50 = 70000.0 nM 4.16 Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate do... 7837239

Literature References

PubMed DOI Target Context # Activities
7837239 10.1021/jm00001a010 Thymidine kinase 2

Data from ChEMBL 36 via Core Engine