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Compound Detail

CHEMBL1927639

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CC(C)OC(=O)[C@@H](N)Cc1ccc(OP2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1927639
Phase Preclinical
Structure Type MOL
InChI Key IHPIWWSCALWUBV-NTHAZWSQSA-N
Parent Compound CHEMBL1962817
Active Moiety CHEMBL1962817
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
1.29
ALogP
11
HBA
2
HBD
158.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28F3N4O9P
MW 580.45
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.04

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 6.92 6.79 120.0 2
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.52 5.11 3000.0 2
Vaccinia virus
CHEMBL613493
 IC50 5.1 4.81 8000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 4.7 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 120.0 nM 6.92 Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 day... 21812420
Human betaherpesvirus 5 IC50 = 220.0 nM 6.66 Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 day... 21812420
Human alphaherpesvirus 1 IC50 = 3000.0 nM 5.52 Antiviral activity against HSV1 KOS infected in HFF cells incubated for 3 days b... 21812420
Vaccinia virus IC50 = 8000.0 nM 5.1 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incub... 21812420
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated... 21812420
Human alphaherpesvirus 1 IC50 = 20000.0 nM 4.7 Antiviral activity against HSV1 KOS infected in HFF cells incubated for 3 days b... 21812420
Vaccinia virus IC50 = 30000.0 nM 4.52 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incub... 21812420
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated... 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