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Compound Detail

CHEMBL116194

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CCOCn1cc(C(=N)S)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116194
Phase Preclinical
Structure Type MOL
InChI Key SAZSZGUBNFVXBH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
1.26
ALogP
6
HBA
3
HBD
89.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N5OS
MW 251.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.52

Activity Summary

IC50 8 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 5.57 5.365 2700.0 4
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.4 4.4 40000.0 1
KB
CHEMBL398
 IC50 4.22 4.195 60000.0 2
HFF
CHEMBL614071
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 2700.0 nM 5.57 Antiviral activity against Human Cytomegalovirus (HCMV) replication in a plaque ... 8632411
Human betaherpesvirus 5 IC50 = 2700.0 nM 5.57 Antiviral activity against human cytomegalovirus by plaque reduction assay 8784444
Human betaherpesvirus 5 IC50 = 7000.0 nM 5.16 Antiviral activity in Human Cytomegalovirus Viral infection was evaluated by ELI... 8632411
Human betaherpesvirus 5 IC50 = 7000.0 nM 5.16 Antiviral activity against human cytomegalo virus using ELISA 8784444
Human alphaherpesvirus 1 IC50 = 40000.0 nM 4.4 Antiviral activity against HSV-1 replication was evaluated by ELISA 8632411
KB IC50 = 60000.0 nM 4.22 Cytotoxicity (growth inhibition) against human epidermoid oral carcinoma KB cell... 8784444
HFF IC50 = 66000.0 nM 4.18 Cytotoxicity against HFF cells, estimated by visual scoring of cells not affecte... 8632411
KB IC50 = 68000.0 nM 4.17 Cytotoxic activity tested against exponentially growing KB cells, determined by ... 8632411

Literature References

PubMed DOI Target Context # Activities
8632411 10.1021/jm950444j Human betaherpesvirus 5 2
8784444 10.1021/jm950835y Human betaherpesvirus 5 2
8632411 10.1021/jm950444j Human alphaherpesvirus 1 1
8632411 10.1021/jm950444j HFF 1
8632411 10.1021/jm950444j KB 1
8632411 10.1021/jm950444j L1210 1
8784444 10.1021/jm950835y HFF 1
8784444 10.1021/jm950835y KB 1

Data from ChEMBL 36 via Core Engine