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Compound Detail

CHEMBL2094067

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OC[C@@H]1O[C@@H](n2c(S)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2094067
Phase Preclinical
Structure Type MOL
InChI Key ZWYUQPPTOOZWEF-LNFKQOIKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.2
MW (Da)
1.24
ALogP
7
HBA
4
HBD
87.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12Cl2N2O4S
MW 351.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.08

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 100000.0 nM 4.0 Tested for the visual cytotoxicity on HFF cells at the time of human cytomegalov... 8071942

Literature References

PubMed DOI Target Context # Activities
8071942 10.1021/jm00044a015 Human betaherpesvirus 5 2
9575044 10.1021/jm970545c Human betaherpesvirus 5 2
9575044 10.1021/jm970545c Human alphaherpesvirus 1 1
9575044 10.1021/jm970545c Homo sapiens 1
9575044 10.1021/jm970545c KB 1

Data from ChEMBL 36 via Core Engine