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Compound Detail

CHEMBL4289210

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CCCCCOC(=O)[C@H](Cc1ccccc1)NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289210
Phase Preclinical
Structure Type MOL
InChI Key XTSJRGWFTDIFJD-TZNAJEHYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

502.5
MW (Da)
2.91
ALogP
10
HBA
2
HBD
143.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N6O5P
MW 502.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.22

Activity Summary

EC50 7 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 9.28 8.885 0.5 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.82 8.64 1.5 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.64 8.64 2.3 1
Human betaherpesvirus 5
CHEMBL371
 EC50 7.77 7.64 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 0.52 nM 9.28 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 29670705
Human alphaherpesvirus 1 EC50 = 1.5 nM 8.82 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 29670705
Human alphaherpesvirus 2 EC50 = 2.3 nM 8.64 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 29670705
Human alphaherpesvirus 3 EC50 = 3.2 nM 8.49 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 29670705
Human alphaherpesvirus 1 EC50 = 3.5 nM 8.46 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 29670705
Human betaherpesvirus 5 EC50 = 17.0 nM 7.77 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29670705
Human betaherpesvirus 5 EC50 = 31.0 nM 7.51 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 29670705

Literature References

PubMed DOI Target Context # Activities
29670705 10.1021/acsmedchemlett.8b00079 Unchecked 3
29670705 10.1021/acsmedchemlett.8b00079 Human alphaherpesvirus 1 2
29670705 10.1021/acsmedchemlett.8b00079 Human alphaherpesvirus 3 2
29670705 10.1021/acsmedchemlett.8b00079 Human betaherpesvirus 5 2
29670705 10.1021/acsmedchemlett.8b00079 HEL 2
29670705 10.1021/acsmedchemlett.8b00079 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine