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Compound Detail

CHEMBL1255999

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Nc1nc(N)c2ncn(C[C@H]3COP(=O)(O)CO3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1255999
Phase Preclinical
Structure Type MOL
InChI Key RRXNXXPOEBRRMG-YFKPBYRVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
-0.45
ALogP
9
HBA
3
HBD
151.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13N6O4P
MW 300.21
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.22

Activity Summary

EC50 8 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.43 5.59 370.0 4
Vaccinia virus
CHEMBL613493
 EC50 6.28 6.28 530.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.44 5.44 3600.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.36 5.36 4330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 370.0 nM 6.43 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Vaccinia virus EC50 = 530.0 nM 6.28 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human betaherpesvirus 5 EC50 = 770.0 nM 6.11 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Human alphaherpesvirus 1 EC50 = 3600.0 nM 5.44 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human alphaherpesvirus 1 EC50 = 3600.0 nM 5.44 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human alphaherpesvirus 2 EC50 = 4330.0 nM 5.36 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human betaherpesvirus 5 EC50 = 10000.0 nM 5.0 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 15000.0 nM 4.82 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 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