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Compound Detail

CHEMBL4292630

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

Basic Information

ChEMBL ID CHEMBL4292630
Phase Preclinical
Structure Type MOL
InChI Key KTYKLODUCIFEFE-XBVVMJFNSA-N
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

540.6
MW (Da)
2.79
ALogP
12
HBA
2
HBD
169.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37N6O7P
MW 540.56
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.11

Activity Summary

EC50 7 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 8.85 8.835 1.4 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.7 8.7 2.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.49 8.315 3.2 2
Human betaherpesvirus 5
CHEMBL371
 EC50 8.05 7.81 9.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3667 hr Homo sapiens
T1/2 0.06667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 1.4 nM 8.85 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 29670705
Human alphaherpesvirus 3 EC50 = 1.5 nM 8.82 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 29670705
Human alphaherpesvirus 2 EC50 = 2.0 nM 8.7 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 29670705
Human alphaherpesvirus 1 EC50 = 3.2 nM 8.49 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 29670705
Human alphaherpesvirus 1 EC50 = 7.3 nM 8.14 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 29670705
Human betaherpesvirus 5 EC50 = 9.0 nM 8.05 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29670705
Human betaherpesvirus 5 EC50 = 27.0 nM 7.57 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 ADMET 2
29670705 10.1021/acsmedchemlett.8b00079 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine