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Compound Detail

CHEMBL195174

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COC(=O)C(C)NP(=O)(OCC1(CO)C/C1=C/n1cnc2c(O)nc(N)nc21)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195174
Phase Preclinical
Structure Type MOL
InChI Key ZVBPMIMUPKIHPI-ZROIWOOFSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

504.4
MW (Da)
1.69
ALogP
12
HBA
4
HBD
183.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N6O7P
MW 504.44
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.02

Activity Summary

EC50 7 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human gammaherpesvirus 4
CHEMBL613124
 EC50 5.47 5.47 3400.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.44 5.265 3600.0 2
Hepatitis B virus
CHEMBL613497
 EC50 5.39 5.39 4100.0 1
Molecular identity unknown
CHEMBL612546
 EC50 5.2 5.17 6300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human gammaherpesvirus 4 EC50 = 3400.0 nM 5.47 Effective concentration required to inhibit Epstein-barr virus replication in H-... 15634003
Human betaherpesvirus 5 EC50 = 3600.0 nM 5.44 Effective concentration for antiviral activity against towne strain of human cyt... 15634003
Hepatitis B virus EC50 = 4100.0 nM 5.39 Effective concentration required to inhibit hepatitis B virus replication in 2.2... 15634003
Molecular identity unknown EC50 = 6300.0 nM 5.2 Effective concentration required to inhibit varicella zoster virus replication i... 15634003
Molecular identity unknown EC50 = 7300.0 nM 5.14 Effective concentration required to inhibit varicella zoster virus replication i... 15634003
Human betaherpesvirus 5 EC50 = 8100.0 nM 5.09 Effective concentration for antiviral activity against AD169 strain of human cyt... 15634003
NON-PROTEIN TARGET EC50 = 25200.0 nM 4.6 Effective concentration for antiviral activity against AD169 strain of murine cy... 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 Molecular identity unknown 2
15634003 10.1021/jm040149b NON-PROTEIN TARGET 2
15634003 10.1021/jm040149b Human alphaherpesvirus 2 2
15634003 10.1021/jm040149b HFF 2
15634003 10.1021/jm040149b Human gammaherpesvirus 4 2
15634003 10.1021/jm040149b Hepatitis B virus 1
15634003 10.1021/jm040149b Daudi 1
15634003 10.1021/jm040149b ADMET 1
15634003 10.1021/jm040149b MEF 1

Data from ChEMBL 36 via Core Engine