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Compound Detail

CHEMBL372938

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Nc1nc(O)c2ncn(/C=C3/CC34COP(=O)(O)OC4)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372938
Phase Preclinical
Structure Type MOL
InChI Key IFLZCFZSKLISNX-KXFIGUGUSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.2
MW (Da)
0.49
ALogP
9
HBA
3
HBD
145.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12N5O5P
MW 325.22
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.09

Activity Summary

EC50 15 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 6.1 6.1 800.0 1
Human gammaherpesvirus 4
CHEMBL613124
 EC50 6.02 6.02 960.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 5.22 4.96 6000.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.14 5.14 7200.0 1
Murid betaherpesvirus 1
CHEMBL613495
 EC50 5.14 5.14 7200.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.8 4.7333 16000.0 3
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 800.0 nM 6.1 Effective concentration required to inhibit hepatitis B virus replication in 2.2... 15634003
Human gammaherpesvirus 4 EC50 = 960.0 nM 6.02 Effective concentration required to inhibit Epstein-barr virus replication in da... 15634003
Human gammaherpesvirus 4 EC50 = 960.0 nM 6.02 Antiviral activity against Epstein-Barr virus in human Daudi cells by viral caps... 19410465
Human betaherpesvirus 5 EC50 = 6000.0 nM 5.22 Effective concentration for antiviral activity against AD169 strain of human cyt... 15634003
Human betaherpesvirus 5 EC50 = 6000.0 nM 5.22 Antiviral activity against Human cytomegalovirus AD169 in HFF by plaque reductio... 19410465
NON-PROTEIN TARGET EC50 = 7200.0 nM 5.14 Effective concentration for antiviral activity against AD169 strain of murine cy... 15634003
Murid betaherpesvirus 1 EC50 = 7200.0 nM 5.14 Antiviral activity against Murine cytomegalovirus in MEF by plaque reduction ass... 19410465
Human alphaherpesvirus 1 EC50 = 16000.0 nM 4.8 Effective concentration required to inhibit herpes simplex virus 1 in vero cells... 15634003
Human betaherpesvirus 5 EC50 = 20000.0 nM 4.7 Effective concentration for antiviral activity against towne strain of human cyt... 15634003
Human alphaherpesvirus 1 EC50 = 20000.0 nM 4.7 Effective concentration required to inhibit herpes simplex virus 1 in BSC-1 cell... 15634003
Human betaherpesvirus 5 EC50 = 20000.0 nM 4.7 Antiviral activity against Human cytomegalovirus Towne in HFF by plaque reductio... 19410465
Human alphaherpesvirus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against Herpes simplex virus type 1 in african green monkey B... 19410465
Human alphaherpesvirus 2 EC50 = 22000.0 nM 4.66 Effective concentration required to inhibit herpes simplex virus 2 in vero cells... 15634003

Literature References

PubMed DOI Target Context # Activities
15634003 10.1021/jm040149b Human alphaherpesvirus 1 3
15634003 10.1021/jm040149b Human betaherpesvirus 5 2
15634003 10.1021/jm040149b NON-PROTEIN TARGET 2
15634003 10.1021/jm040149b Human alphaherpesvirus 2 2
19410465 10.1016/j.bmc.2009.04.020 Human alphaherpesvirus 1 2
15634003 10.1021/jm040149b HFF 2
19410465 10.1016/j.bmc.2009.04.020 Human gammaherpesvirus 4 2
15634003 10.1021/jm040149b Human gammaherpesvirus 4 2
19410465 10.1016/j.bmc.2009.04.020 Human betaherpesvirus 5 2
19410465 10.1016/j.bmc.2009.04.020 HFF 2
19410465 10.1016/j.bmc.2009.04.020 CCRF-CEM 1
19410465 10.1016/j.bmc.2009.04.020 KB 1
19410465 10.1016/j.bmc.2009.04.020 Daudi 1
19410465 10.1016/j.bmc.2009.04.020 MEF 1
19410465 10.1016/j.bmc.2009.04.020 Murid betaherpesvirus 1 1
15634003 10.1021/jm040149b Molecular identity unknown 1
15634003 10.1021/jm040149b MEF 1
15634003 10.1021/jm040149b Vero 1
15634003 10.1021/jm040149b ADMET 1
15634003 10.1021/jm040149b Daudi 1

Data from ChEMBL 36 via Core Engine