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Compound Detail

CHEMBL152780

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Nc1nc(NC2CC2)c2ncn(/C=C3/CC3(CO)CO)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152780
Phase Preclinical
Structure Type MOL
InChI Key WIQGWZWXZQTAOO-YWEYNIOJSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
0.20
ALogP
8
HBA
4
HBD
122.1
PSA (Ų)
0.62
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 C14H18N6O2
MW 302.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 4.62
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 4.62 4.62 24000.0 1
Human gammaherpesvirus 8
CHEMBL612780
 IC50 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 24000.0 nM 4.62 Antiviral activity against HCMV infected in human HFF cells assessed as reductio... 22607883
Human gammaherpesvirus 8 IC50 = 71000.0 nM 4.15 Antiviral activity against HHV-8 infected in human BCBL1 cells assessed as reduc... 22607883

Literature References

PubMed DOI Target Context # Activities
14736238 10.1021/jm030316s Human gammaherpesvirus 4 3
22607883 10.1016/j.bmc.2012.04.049 ADMET 3
14736238 10.1021/jm030316s Human betaherpesvirus 5 3
14736238 10.1021/jm030316s MEF 2
22607883 10.1016/j.bmc.2012.04.049 NON-PROTEIN TARGET 2
22607883 10.1016/j.bmc.2012.04.049 Human alphaherpesvirus 2 1
22607883 10.1016/j.bmc.2012.04.049 Human gammaherpesvirus 8 1
22607883 10.1016/j.bmc.2012.04.049 MOLT-3 1
22607883 10.1016/j.bmc.2012.04.049 Human gammaherpesvirus 4 1
22607883 10.1016/j.bmc.2012.04.049 HFF 1
22607883 10.1016/j.bmc.2012.04.049 Human betaherpesvirus 5 1
22607883 10.1016/j.bmc.2012.04.049 Human alphaherpesvirus 3 1
22607883 10.1016/j.bmc.2012.04.049 Human alphaherpesvirus 1 1
14736238 10.1021/jm030316s HepG2 1
14736238 10.1021/jm030316s Hepatitis B virus 1
14736238 10.1021/jm030316s Human alphaherpesvirus 3 1
14736238 10.1021/jm030316s HFF 1

Data from ChEMBL 36 via Core Engine