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Compound Detail

CHEMBL194433

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Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194433
Phase Preclinical
Structure Type MOL
InChI Key SXLQSQMKOYVAAW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
2.95
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.68
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 C23H24ClN3O3
MW 425.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.65

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 6.52 6.52 300.0 1
HFF
CHEMBL614071
 IC50 6.47 6.26 340.0 2
DNA polymerase catalytic subunit
CHEMBL4859
 IC50 6.43 6.43 370.0 1
DNA polymerase catalytic subunit
CHEMBL1872
 IC50 6.22 6.22 600.0 1
DNA polymerase catalytic subunit
CHEMBL3414
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 6.16 6.16 690.0 1
Vero
CHEMBL391
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 300.0 nM 6.52 Antiviral activity against Human cytomegalovirus infected in HFF cells by plaque... 20167488
HFF IC50 = 340.0 nM 6.47 Antiviral activity against Varicella-Zoster virus (Webster strain) grown on huma... 16134946
DNA polymerase catalytic subunit IC50 = 370.0 nM 6.43 Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a soluti... 16134946
DNA polymerase catalytic subunit IC50 = 600.0 nM 6.22 Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a s... 16134946
DNA polymerase catalytic subunit IC50 = 700.0 nM 6.16 Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solutio... 16134946
Unchecked IC50 = 690.0 nM 6.16 Inhibition of HCMV recombinant DNA polymerase expressed in baculovirus infected ... 20167488
HFF IC50 = 900.0 nM 6.05 Antiviral activity against human cytomegalovirus (Davis strain) grown on human f... 16134946
Vero IC50 = 3500.0 nM 5.46 Antiviral activity against herpes simplex virus type 1 (KOS strain) grown on hum... 16134946

Literature References

PubMed DOI Target Context # Activities
16134946 10.1021/jm050162b DNA polymerase catalytic subunit 4
16134946 10.1021/jm050162b HFF 3
16134946 10.1021/jm050162b Vero 2
16134946 10.1021/jm050162b DNA polymerase alpha catalytic subunit 1
16134946 10.1021/jm050162b DNA polymerase delta catalytic subunit 1
20167488 10.1016/j.bmcl.2010.01.094 Unchecked 1
20167488 10.1016/j.bmcl.2010.01.094 Human betaherpesvirus 5 1

Data from ChEMBL 36 via Core Engine