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Compound Detail

CHEMBL4069049

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CC(C)OC(=O)[C@H](C)NP(=O)(OCC(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069049
Phase Preclinical
Structure Type MOL
InChI Key HJXCDLZEFKVCMD-OBEOJPPJSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

893.8
MW (Da)
6.62
ALogP
16
HBA
4
HBD
246.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H49N7O12P2
MW 893.83
Aromatic Rings 6
Heavy Atoms 62
NP-Likeness -0.09

Activity Summary

EC50 7 meas. best 5.96
IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.96 5.67 1100.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.92 5.92 1200.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.85 5.85 1400.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.57 5.18 2700.0 2
MT4
CHEMBL388
 IC50 5.22 5.22 6000.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 1100.0 nM 5.96 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human alphaherpesvirus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 2 EC50 = 1400.0 nM 5.85 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human betaherpesvirus 5 EC50 = 2700.0 nM 5.57 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human alphaherpesvirus 3 EC50 = 4200.0 nM 5.38 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
MT4 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... 28829913
Human immunodeficiency virus 1 EC50 = 8500.0 nM 5.07 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
Human betaherpesvirus 5 EC50 = 16300.0 nM 4.79 Antiviral activity against human cytomegalovirus AD-169 infected in human HEL ce... 28829913

Literature References

PubMed DOI Target Context # Activities
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 1 2
28829913 10.1021/acs.jmedchem.7b01009 HEL 2
28829913 10.1021/acs.jmedchem.7b01009 Human betaherpesvirus 5 2
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 3 2
28829913 10.1021/acs.jmedchem.7b01009 MT4 1
28829913 10.1021/acs.jmedchem.7b01009 Human immunodeficiency virus 1 1
28829913 10.1021/acs.jmedchem.7b01009 CCRF-CEM 1
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine