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Compound Detail

CHEMBL1258549

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CCCCCCCCCCCCCCCCOCCCOP1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258549
Phase Preclinical
Structure Type MOL
InChI Key CHHQGPFUAWUOBR-NKKYMYNVSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

582.7
MW (Da)
6.46
ALogP
11
HBA
2
HBD
149.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H51N6O5P
MW 582.73
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.17

Activity Summary

EC50 9 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 8.77 7.96 1.7 4
Vaccinia virus
CHEMBL613493
 EC50 7.96 7.96 11.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 7.51 7.395 31.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 7.28 7.28 53.0 1
Human betaherpesvirus 6
CHEMBL613496
 EC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 1.7 nM 8.77 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Vaccinia virus EC50 = 11.0 nM 7.96 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human betaherpesvirus 5 EC50 = 12.0 nM 7.92 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 21.0 nM 7.68 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human alphaherpesvirus 1 EC50 = 31.0 nM 7.51 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human betaherpesvirus 5 EC50 = 34.0 nM 7.47 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human alphaherpesvirus 2 EC50 = 53.0 nM 7.28 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human alphaherpesvirus 1 EC50 = 53.0 nM 7.28 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human betaherpesvirus 6 EC50 = 160.0 nM 6.8 Antiviral activity against Human herpesvirus 6 infected in HEL assessed as reduc... 20809641

Literature References

PubMed DOI Target Context # Activities
20809641 10.1021/jm901828c Human betaherpesvirus 5 4
20809641 10.1021/jm901828c Human alphaherpesvirus 1 2
20809641 10.1021/jm901828c HEL 2
20809641 10.1021/jm901828c Human alphaherpesvirus 2 1
20809641 10.1021/jm901828c ADMET 1
20809641 10.1021/jm901828c Human betaherpesvirus 6 1
20809641 10.1021/jm901828c Vaccinia virus 1

Data from ChEMBL 36 via Core Engine