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Compound Detail

CHEMBL4072783

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C[C@H](NP(=O)(OCC(COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072783
Phase Preclinical
Structure Type MOL
InChI Key OQLIEFXETQLRFP-WQHMOSMSSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

889.8
MW (Da)
5.89
ALogP
16
HBA
4
HBD
246.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H45N7O12P2
MW 889.80
Aromatic Rings 6
Heavy Atoms 62
NP-Likeness -0.08

Activity Summary

EC50 7 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.6 5.6 2500.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.52 5.18 3000.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.67 4.65 21300.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.52 4.52 30000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 2 EC50 = 2500.0 nM 5.6 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human alphaherpesvirus 1 EC50 = 3000.0 nM 5.52 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 1 EC50 = 14500.0 nM 4.84 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 28829913
Human alphaherpesvirus 3 EC50 = 21300.0 nM 4.67 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human alphaherpesvirus 3 EC50 = 23300.0 nM 4.63 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human immunodeficiency virus 1 EC50 = 30000.0 nM 4.52 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
Human betaherpesvirus 5 EC50 = 44700.0 nM 4.35 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