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Compound Detail

CHEMBL5187288

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COc1ccccc1-c1ccc(CC(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187288
Phase Preclinical
Structure Type MOL
InChI Key DLIVSTKLNFETAP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.98
ALogP
6
HBA
1
HBD
102.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O4S2
MW 431.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 2
CHEMBL370
 IC50 10.3 10.3 0.1 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 2 IC50 = 0.05 nM 10.3 Antiviral activity against HSV-2 infected in Vero cells incubated for 5 days by ... 36202389
Human alphaherpesvirus 1 IC50 = 2.0 nM 8.7 Antiviral activity against HSV-1 infected in Vero cells incubated for 5 days by ... 36202389

Literature References

PubMed DOI Target Context # Activities
36202389 10.1021/acs.jmedchem.2c00668 Human alphaherpesvirus 1 1
36202389 10.1021/acs.jmedchem.2c00668 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine