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Compound Detail

CHEMBL4092749

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COc1nc(N)nc2c1ncn2CCC(CO)COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092749
Phase Preclinical
Structure Type MOL
InChI Key WMJLWPMJFKPKER-YWHNQUIVSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

614.6
MW (Da)
4.34
ALogP
12
HBA
3
HBD
172.9
PSA (Ų)
0.14
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 C29H39N6O7P
MW 614.64
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.25

Activity Summary

EC50 8 meas. best 5.7
IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.7 5.455 2000.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.05 5.05 9000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.05 4.935 9000.0 2
MT4
CHEMBL388
 IC50 4.46 4.46 35000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.4 4.35 40000.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 2000.0 nM 5.7 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human alphaherpesvirus 3 EC50 = 6200.0 nM 5.21 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human alphaherpesvirus 1 EC50 = 9000.0 nM 5.05 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 2 EC50 = 9000.0 nM 5.05 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human alphaherpesvirus 1 EC50 = 15000.0 nM 4.82 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 28829913
MT4 IC50 = 35000.0 nM 4.46 Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... 28829913
Human betaherpesvirus 5 EC50 = 40000.0 nM 4.4 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human immunodeficiency virus 1 EC50 = 41000.0 nM 4.39 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
Human betaherpesvirus 5 EC50 = 50000.0 nM 4.3 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 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