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Compound Detail

CHEMBL50321

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Nc1nc(Nc2cc(Cl)cc(Cl)c2)nc2c1ncn2COC(CO)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50321
Phase Preclinical
Structure Type MOL
InChI Key UBYDXCMDIJUAAP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

399.2
MW (Da)
1.79
ALogP
9
HBA
4
HBD
131.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16Cl2N6O3
MW 399.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.60

Activity Summary

IC50 4 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.3 4.81 5000.0 2
HeLa
CHEMBL399
 IC50 5.26 4.735 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 5000.0 nM 5.3 Inhibition against DNA of uninfected HEL cells by incorporation of [3H]TdR. 7752205
HeLa IC50 = 5500.0 nM 5.26 Inhibition of [3H]thymidine incorporation into the DNA of uninfected HeLa cells 7752206
HEL IC50 = 47900.0 nM 4.32 Inhibition of human CMV DNA synthesis in CMV-infected HEL cells. 7752205
HeLa IC50 = 61600.0 nM 4.21 Inhibition of HSV-1 DNA synthesis in virus-infected HeLa cells 7752206

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