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Compound Detail

CHEMBL4288817

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

Basic Information

ChEMBL ID CHEMBL4288817
Phase Preclinical
Structure Type MOL
InChI Key SSKFENGTPRDXEM-PLGGNSKYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
2.42
ALogP
11
HBA
2
HBD
143.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H31N6O5PS
MW 486.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.41

Activity Summary

EC50 7 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 8.59 8.495 2.6 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.24 8.145 5.7 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 7.96 7.96 11.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 7.54 7.52 29.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 2.6 nM 8.59 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 29670705
Human alphaherpesvirus 3 EC50 = 4.0 nM 8.4 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 29670705
Human alphaherpesvirus 1 EC50 = 5.7 nM 8.24 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 29670705
Human alphaherpesvirus 1 EC50 = 8.9 nM 8.05 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 29670705
Human alphaherpesvirus 2 EC50 = 11.0 nM 7.96 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 29670705
Human betaherpesvirus 5 EC50 = 29.0 nM 7.54 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29670705
Human betaherpesvirus 5 EC50 = 32.0 nM 7.5 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 29670705

Literature References

PubMed DOI Target Context # Activities
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