Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL248161

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)C[C@@H](O)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248161
Phase Preclinical
Structure Type MOL
InChI Key TUOXSRSZGSCDAC-JOCHJYFZSA-N
6
Targets
8
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

497.0
MW (Da)
3.74
ALogP
7
HBA
2
HBD
87.5
PSA (Ų)
0.39
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 C25H25ClN4O3S
MW 497.02
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 7.68 7.32 21.0 3
DNA polymerase catalytic subunit
CHEMBL3414
 IC50 7.21 7.21 61.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 7.0 7.0 100.0 1
Human gammaherpesvirus 4
CHEMBL613124
 IC50 6.7 6.7 200.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 45.0 % 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 = 2.0 nM 8.7 Antiviral activity against VZV Webster in HFF cells by plaque reduction assay 17434304
Unchecked IC50 = 21.0 nM 7.68 Inhibition of VZV DNA polymerase by scintillation proximity assay 17434304
DNA polymerase catalytic subunit IC50 = 61.0 nM 7.21 Inhibition of HCMV DNA polymerase by scintillation proximity assay 17434304
Unchecked IC50 = 70.0 nM 7.16 Inhibition of EBV DNA polymerase by T7 quick-coupled transcription-translation s... 17434304
Unchecked IC50 = 76.0 nM 7.12 Inhibition of HSV1 DNA polymerase by scintillation proximity assay 17434304
Human betaherpesvirus 5 IC50 = 100.0 nM 7.0 Antiviral activity against HCMV Davis in HFF cells by plaque reduction assay 17434304
Human gammaherpesvirus 4 IC50 = 200.0 nM 6.7 Antiviral activity against EBV in GG68 cells after 72 hrs 17434304
Human alphaherpesvirus 1 IC50 = 3000.0 nM 5.52 Antiviral activity against HSV1 KOS in Vero cells by plaque reduction assay 17434304

Literature References

PubMed DOI Target Context # Activities
17434304 10.1016/j.bmcl.2007.03.102 Unchecked 6
17434304 10.1016/j.bmcl.2007.03.102 DNA polymerase catalytic subunit 1
17434304 10.1016/j.bmcl.2007.03.102 Human betaherpesvirus 5 1
17434304 10.1016/j.bmcl.2007.03.102 Human alphaherpesvirus 1 1
17434304 10.1016/j.bmcl.2007.03.102 Human alphaherpesvirus 3 1
17434304 10.1016/j.bmcl.2007.03.102 HFF 1
17434304 10.1016/j.bmcl.2007.03.102 Rattus norvegicus 1
17434304 10.1016/j.bmcl.2007.03.102 Canis familiaris 1
17434304 10.1016/j.bmcl.2007.03.102 Human gammaherpesvirus 4 1

Data from ChEMBL 36 via Core Engine