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Compound Detail

CHEMBL4059557

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COc1nc(N)nc2c1ncn2CCC(COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059557
Phase Preclinical
Structure Type MOL
InChI Key DNPGTMXBJDWEFW-UBDQJYIMSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

901.9
MW (Da)
7.27
ALogP
16
HBA
3
HBD
226.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H49N7O11P2
MW 901.85
Aromatic Rings 6
Heavy Atoms 63
NP-Likeness -0.25

Activity Summary

EC50 6 meas. best 4.92
IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.92 4.92 12000.0 1
MT4
CHEMBL388
 IC50 4.7 4.7 20000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.7 4.68 20000.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 4.43 4.43 37000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 12000.0 nM 4.92 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
Human alphaherpesvirus 3 EC50 = 20000.0 nM 4.7 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
MT4 IC50 = 20000.0 nM 4.7 Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... 28829913
Human alphaherpesvirus 3 EC50 = 22000.0 nM 4.66 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human betaherpesvirus 5 EC50 = 37000.0 nM 4.43 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human alphaherpesvirus 1 EC50 = 100000.0 nM 4.0 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 1 EC50 = 100000.0 nM 4.0 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 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 Human immunodeficiency virus 1 1
28829913 10.1021/acs.jmedchem.7b01009 MT4 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