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Compound Detail

CHEMBL4086769

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CC(C)(NP(=O)(OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086769
Phase Preclinical
Structure Type MOL
InChI Key MZGHYPGJJCWFNX-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

636.6
MW (Da)
3.51
ALogP
12
HBA
4
HBD
192.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N6O8P
MW 636.60
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness 0.01

Activity Summary

EC50 7 meas. best 6.22
IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 6.22 6.035 600.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.07 6.07 850.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.31 5.245 4900.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.0 5.0 10000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.89 4.89 13000.0 1
MT4
CHEMBL388
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 600.0 nM 6.22 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 2 EC50 = 850.0 nM 6.07 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human alphaherpesvirus 1 EC50 = 1400.0 nM 5.85 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 28829913
Human betaherpesvirus 5 EC50 = 4900.0 nM 5.31 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human betaherpesvirus 5 EC50 = 6600.0 nM 5.18 Antiviral activity against human cytomegalovirus AD-169 infected in human HEL ce... 28829913
Human immunodeficiency virus 1 EC50 = 10000.0 nM 5.0 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
Human alphaherpesvirus 3 EC50 = 13000.0 nM 4.89 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
MT4 IC50 = 26000.0 nM 4.58 Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... 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