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Compound Detail

CHEMBL2036410

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Nc1nc(SC2CCCC2)c2ncn(/C=C3/CC3(CO)CO)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036410
Phase Preclinical
Structure Type MOL
InChI Key CJRIOIMRXVIPDW-POHAHGRESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
1.66
ALogP
8
HBA
3
HBD
110.1
PSA (Ų)
0.71
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 C16H21N5O2S
MW 347.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.26

Activity Summary

IC50 3 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human gammaherpesvirus 4
CHEMBL613124
 IC50 6.05 6.05 900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 4.73 9900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human gammaherpesvirus 4 IC50 = 900.0 nM 6.05 Antiviral activity against EBV Akata infected in human Akata cells assessed as r... 22607883
NON-PROTEIN TARGET IC50 = 9900.0 nM 5.0 Antiviral activity against HHV-6B infected in human Molt3 cells assessed as redu... 22607883
NON-PROTEIN TARGET IC50 = 35000.0 nM 4.46 Antiviral activity against HHV-6A infected in human HSB2 cells assessed as reduc... 22607883

Literature References

PubMed DOI Target Context # Activities
22607883 10.1016/j.bmc.2012.04.049 ADMET 3
22607883 10.1016/j.bmc.2012.04.049 NON-PROTEIN TARGET 2
22607883 10.1016/j.bmc.2012.04.049 Human alphaherpesvirus 1 1
22607883 10.1016/j.bmc.2012.04.049 Human alphaherpesvirus 2 1
22607883 10.1016/j.bmc.2012.04.049 Human alphaherpesvirus 3 1
22607883 10.1016/j.bmc.2012.04.049 Human betaherpesvirus 5 1
22607883 10.1016/j.bmc.2012.04.049 HFF 1
22607883 10.1016/j.bmc.2012.04.049 Human gammaherpesvirus 4 1
22607883 10.1016/j.bmc.2012.04.049 MOLT-3 1
22607883 10.1016/j.bmc.2012.04.049 Human gammaherpesvirus 8 1

Data from ChEMBL 36 via Core Engine