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Compound Detail

CHEMBL427352

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COC(=O)C(C)NP(=O)(OCC1(CO)C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427352
Phase Preclinical
Structure Type MOL
InChI Key LQQPJDYUEDRRQU-DHDCSXOGSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

488.4
MW (Da)
1.99
ALogP
11
HBA
3
HBD
163.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N6O6P
MW 488.44
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.16

Activity Summary

EC50 7 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 5.52 5.13 3000.0 2
Human gammaherpesvirus 4
CHEMBL613124
 EC50 5.52 5.52 3000.0 1
Hepatitis B virus
CHEMBL613497
 EC50 4.89 4.89 12800.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.68 4.47 21100.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.66 4.66 22100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 3000.0 nM 5.52 Effective concentration for antiviral activity against towne strain of human cyt... 15634003
Human gammaherpesvirus 4 EC50 = 3000.0 nM 5.52 Effective concentration required to inhibit Epstein-barr virus replication in H-... 15634003
Hepatitis B virus EC50 = 12800.0 nM 4.89 Effective concentration required to inhibit hepatitis B virus replication in 2.2... 15634003
Human betaherpesvirus 5 EC50 = 18400.0 nM 4.74 Effective concentration for antiviral activity against AD169 strain of human cyt... 15634003
Human alphaherpesvirus 1 EC50 = 21100.0 nM 4.68 Effective concentration required to inhibit herpes simplex virus 1 in HFF cells ... 15634003
Human alphaherpesvirus 2 EC50 = 22100.0 nM 4.66 Effective concentration required to inhibit herpes simplex virus 2 in HFF cells ... 15634003
Human alphaherpesvirus 1 EC50 = 55000.0 nM 4.26 Effective concentration required to inhibit herpes simplex virus 1 in BSC-1 cell... 15634003

Literature References

PubMed DOI Target Context # Activities
15634003 10.1021/jm040149b HFF 4
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
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
15634003 10.1021/jm040149b Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine