Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4289474

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCOC(=O)[C@@H](NP(=O)(CO[C@H](CO)Cn1cnc2c(N)ncnc21)N[C@H](C(=O)OCCCCC)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289474
Phase Preclinical
Structure Type MOL
InChI Key URLJXPWKHLGSBM-HJOGWXRNSA-N
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

641.8
MW (Da)
3.63
ALogP
12
HBA
4
HBD
192.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H52N7O7P
MW 641.75
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.02

Activity Summary

EC50 7 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 9.05 8.845 0.9 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 9.02 8.92 0.9 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.55 8.55 2.8 1
Human betaherpesvirus 5
CHEMBL371
 EC50 7.14 7.07 72.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 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 1 EC50 = 0.9 nM 9.05 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 29670705
Human alphaherpesvirus 3 EC50 = 0.95 nM 9.02 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 29670705
Human alphaherpesvirus 3 EC50 = 1.5 nM 8.82 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 29670705
Human alphaherpesvirus 1 EC50 = 2.3 nM 8.64 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 29670705
Human alphaherpesvirus 2 EC50 = 2.8 nM 8.55 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 29670705
Human betaherpesvirus 5 EC50 = 72.0 nM 7.14 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29670705
Human betaherpesvirus 5 EC50 = 100.0 nM 7.0 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