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Compound Detail

CHEMBL502317

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CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCCn1cnc2c(NC3CC3)nc(N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502317
Phase Preclinical
Structure Type MOL
InChI Key IWAUJEPAVAJFBK-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

610.8
MW (Da)
7.05
ALogP
10
HBA
3
HBD
146.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H55N6O5P
MW 610.78
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.40

Activity Summary

EC50 8 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.7 10.7 0.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 9.15 7.9167 0.7 3
Human betaherpesvirus 5
CHEMBL371
 EC50 7.7 7.7 20.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 7.52 7.52 30.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 7.0 7.0 100.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.02 nM 10.7 Antiviral activity against HIV1 in human MT2 cells 17646420
NON-PROTEIN TARGET EC50 = 0.7 nM 9.15 Antiviral activity against Epstein-Barr virus p3hr-1 infected in human daudi cel... 18852272
Human betaherpesvirus 5 EC50 = 20.0 nM 7.7 Antiviral activity against Human cytomegalovirus AD169 infected in HFF cells by ... 18852272
Human alphaherpesvirus 3 EC50 = 30.0 nM 7.52 Antiviral activity against Varicella zoster virus Ellen infected in HFF cells by... 18852272
NON-PROTEIN TARGET EC50 = 50.0 nM 7.3 Antiviral activity against Human herpesvirus 6A GS infected in human HSB-2 cells 18852272
NON-PROTEIN TARGET EC50 = 50.0 nM 7.3 Antiviral activity against Human herpesvirus 6B Z29 infected in human MOLT-3 cel... 18852272
Human alphaherpesvirus 1 EC50 = 100.0 nM 7.0 Antiviral activity against herpes simplex virus 1 E-377 infected in HFF cells by... 18852272
Human alphaherpesvirus 2 EC50 = 200.0 nM 6.7 Antiviral activity against herpes simplex virus 2 MS infected in HFF cells by pl... 18852272

Literature References

PubMed DOI Target Context # Activities
18852272 10.1128/aac.00918-08 Unchecked 8
18852272 10.1128/aac.00918-08 NON-PROTEIN TARGET 5
18852272 10.1128/aac.00918-08 HFF 2
17646420 10.1128/aac.00460-07 Human immunodeficiency virus 1 1
18852272 10.1128/aac.00918-08 Human betaherpesvirus 5 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 3 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 2 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 1 1
18852272 10.1128/aac.00918-08 MOLT-3 1
18852272 10.1128/aac.00918-08 Daudi 1

Data from ChEMBL 36 via Core Engine