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Compound Detail

CHEMBL2311195

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OC[C@H]1O[C@H](n2c(SCc3ccccc3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311195
Phase Preclinical
Structure Type MOL
InChI Key ISLZSOMAOHBIRJ-OWSLCNJRSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
3.25
ALogP
7
HBA
3
HBD
87.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18Cl2N2O4S
MW 441.34
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.47

Activity Summary

IC50 8 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 4.66 4.415 22000.0 4
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.6 4.43 25000.0 2
Homo sapiens
CHEMBL372
 IC50 4.5 4.5 32000.0 1
KB
CHEMBL398
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 22000.0 nM 4.66 Activity against human cytomegalovirus (HCMV) using plaque reduction assay 8071942
Human alphaherpesvirus 1 IC50 = 25000.0 nM 4.6 Tested for anti-viral activity against Herpes simplex virus type-1 using ELISA. 8071942
Human betaherpesvirus 5 IC50 = 32000.0 nM 4.5 Antiviral activity assayed by ability to inhibit Towne strain of HCMV virus 9575044
Homo sapiens IC50 = 32000.0 nM 4.5 Compound was evaluated for the cytotoxicity scored on HFF cells at time of HCMV ... 9575044
Human betaherpesvirus 5 IC50 = 32000.0 nM 4.5 Compound was evaluated for the Antiviral activity against the AD169 strain of HC... 9575044
Human alphaherpesvirus 1 IC50 = 55000.0 nM 4.26 Antiviral activity evaluated by their ability to inhibit the KOS strain of herpe... 9575044
KB IC50 = 60000.0 nM 4.22 Compound was evaluated for the cytotoxicity by the inhibition of KB cell growth. 9575044
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 3
9575044 10.1021/jm970545c Human betaherpesvirus 5 3
8071942 10.1021/jm00044a015 Human alphaherpesvirus 1 1
8071942 10.1021/jm00044a015 KB 1
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