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Compound Detail

CHEMBL1927642

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CC(C)CNC(=O)[C@@H](N)Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1927642
Phase Preclinical
Structure Type MOL
InChI Key LQACYGUPENCSNP-JLKJMCSVSA-N
Parent Compound CHEMBL1962468
Active Moiety CHEMBL1962468
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

503.5
MW (Da)
1.70
ALogP
11
HBA
3
HBD
169.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31F3N7O7P
MW 617.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.21

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 6.39 300.0 2
Vaccinia virus
CHEMBL613493
 IC50 6.0 5.675 1000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.38 2500.0 2
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.3 4.3 50000.0 1
HFF
CHEMBL614071
 IC50 4.0 4.0 100000.0 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 HCMV Towne infected in HFF cells incubated for 10 day... 21812420
Human betaherpesvirus 5 IC50 = 550.0 nM 6.26 Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 day... 21812420
Vaccinia virus IC50 = 1000.0 nM 6.0 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incub... 21812420
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated... 21812420
Vaccinia virus IC50 = 4500.0 nM 5.35 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incub... 21812420
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated... 21812420
Human alphaherpesvirus 1 IC50 = 50000.0 nM 4.3 Antiviral activity against HSV1 KOS infected in HFF cells incubated for 3 days b... 21812420
HFF IC50 = 100000.0 nM 4.0 Cytotoxicity against HFF cells after 48 hrs by visual cytotoxicity observation a... 21812420

Literature References

PubMed DOI Target Context # Activities
21812420 10.1021/jm2001426 NON-PROTEIN TARGET 2
21812420 10.1021/jm2001426 Vaccinia virus 2
21812420 10.1021/jm2001426 Human alphaherpesvirus 1 2
21812420 10.1021/jm2001426 Human betaherpesvirus 5 2
21812420 10.1021/jm2001426 KB 2
21812420 10.1021/jm2001426 HFF 2

Data from ChEMBL 36 via Core Engine