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Compound Detail

CHEMBL609781

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OC[C@H]1OC(n2c(NC3CC3)nc3nc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609781
Phase Preclinical
Structure Type MOL
InChI Key CAAXSURGVUSOQH-QMCPWEQMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.3
MW (Da)
1.47
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17Cl2N5O4
MW 426.26
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 4.5 4.5 32000.0 1
ADMET
CHEMBL612558
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 32000.0 nM 4.5 Antiviral activity against towne strain HCMV was determined by plaque reduction ... 10882370
ADMET IC50 = 90000.0 nM 4.05 Compound was tested for the inhibition of KB cell growth in quadruplicate wells 10882370

Literature References

PubMed DOI Target Context # Activities
10882370 10.1021/jm990290y HFF 2
10882370 10.1021/jm990290y Human alphaherpesvirus 1 1
10882370 10.1021/jm990290y ADMET 1

Data from ChEMBL 36 via Core Engine