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Compound Detail

CHEMBL298991

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OCCOCn1cnc2c(Cl)nc(Nc3cc(Cl)cc(Cl)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298991
Phase Preclinical
Structure Type MOL
InChI Key DTVHTYSDFKSFIJ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
3.50
ALogP
7
HBA
2
HBD
85.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12Cl3N5O2
MW 388.64
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

IC50 4 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.3 5.215 5000.0 2
HEL
CHEMBL613888
 IC50 4.9 4.87 12500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5000.0 nM 5.3 Inhibition of HSV-1 DNA synthesis in virus-infected HeLa cells 7752206
HeLa IC50 = 7400.0 nM 5.13 Inhibition of [3H]thymidine incorporation into the DNA of uninfected HeLa cells 7752206
HEL IC50 = 12500.0 nM 4.9 Inhibition of human CMV DNA synthesis in CMV-infected HEL cells. 7752205
HEL IC50 = 14400.0 nM 4.84 Inhibition against DNA of uninfected HEL cells by incorporation of [3H]TdR. 7752205

Literature References

PubMed DOI Target Context # Activities
7752205 10.1021/jm00010a026 HEL 2
7752206 10.1021/jm00010a027 HeLa 2

Data from ChEMBL 36 via Core Engine