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Compound Detail

CHEMBL4102245

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

Basic Information

ChEMBL ID CHEMBL4102245
Phase Preclinical
Structure Type MOL
InChI Key UVDSABMHRBALCJ-XZSKIJQESA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

989.9
MW (Da)
8.20
ALogP
16
HBA
4
HBD
246.5
PSA (Ų)
0.03
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 C49H49N7O12P2
MW 989.92
Aromatic Rings 8
Heavy Atoms 70
NP-Likeness -0.08

Activity Summary

EC50 7 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.89 5.745 1300.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.6 5.6 2500.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.39 5.3 4100.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 4.95 4.755 11200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 1300.0 nM 5.89 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
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 = 2500.0 nM 5.6 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 28829913
Human alphaherpesvirus 3 EC50 = 4100.0 nM 5.39 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human alphaherpesvirus 3 EC50 = 6200.0 nM 5.21 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human betaherpesvirus 5 EC50 = 11200.0 nM 4.95 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human betaherpesvirus 5 EC50 = 27400.0 nM 4.56 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