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Compound Detail

CHEMBL481172

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CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481172
Phase Preclinical
Structure Type MOL
InChI Key MLTPOKBLQPEELP-HXUWFJFHSA-N
6
Targets
9
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
3.47
ALogP
7
HBA
2
HBD
100.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN3O5
MW 469.93
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.39

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 IC50 7.7 7.7 20.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 7.58 7.58 26.0 2
Unchecked
CHEMBL612545
 IC50 7.12 7.1167 76.0 3
DNA polymerase catalytic subunit
CHEMBL5944
 IC50 6.66 6.66 220.0 1
Human gammaherpesvirus 4
CHEMBL613124
 IC50 6.4 6.4 400.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.37 5.37 4300.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 67.0 % Rattus norvegicus
F 76.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 IC50 = 20.0 nM 7.7 Antiviral activity against VZV Webster by plaque reduction assay 18595689
Human betaherpesvirus 5 IC50 = 26.0 nM 7.58 Antiviral activity against HCMV Davis by plaque reduction assay 18595689
Human betaherpesvirus 5 IC50 = 26.0 nM 7.58 Antiviral activity against Human cytomegalovirus infected in HFF cells by plaque... 20167488
Unchecked IC50 = 76.0 nM 7.12 Inhibition of HCMV DNA polymerase by scintillation proximity assay 18595689
Unchecked IC50 = 76.0 nM 7.12 Inhibition of HCMV recombinant DNA polymerase expressed in baculovirus infected ... 20167488
Unchecked IC50 = 78.0 nM 7.11 Inhibition of VZV DNA polymerase by scintillation proximity assay 18595689
DNA polymerase catalytic subunit IC50 = 220.0 nM 6.66 Inhibition of HSV1 DNA polymerase by scintillation proximity assay 18595689
Human gammaherpesvirus 4 IC50 = 400.0 nM 6.4 Antiviral activity against EBV lytic replication in GG68 cells after 72 hrs by S... 18595689
Human alphaherpesvirus 1 IC50 = 4300.0 nM 5.37 Antiviral activity against HSV1 KOS by plaque reduction assay 18595689

Literature References

PubMed DOI Target Context # Activities
18595689 10.1016/j.bmcl.2008.06.060 Unchecked 5
18595689 10.1016/j.bmcl.2008.06.060 Human betaherpesvirus 5 1
18595689 10.1016/j.bmcl.2008.06.060 DNA polymerase catalytic subunit 1
18595689 10.1016/j.bmcl.2008.06.060 Human alphaherpesvirus 1 1
18595689 10.1016/j.bmcl.2008.06.060 Human alphaherpesvirus 3 1
18595689 10.1016/j.bmcl.2008.06.060 Human gammaherpesvirus 4 1
18595689 10.1016/j.bmcl.2008.06.060 HFF 1
18595689 10.1016/j.bmcl.2008.06.060 No relevant target 1
18595689 10.1016/j.bmcl.2008.06.060 Rattus norvegicus 1
18595689 10.1016/j.bmcl.2008.06.060 Canis familiaris 1
20167488 10.1016/j.bmcl.2010.01.094 Unchecked 1
20167488 10.1016/j.bmcl.2010.01.094 Human betaherpesvirus 5 1
20167488 10.1016/j.bmcl.2010.01.094 No relevant target 1

Data from ChEMBL 36 via Core Engine