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Compound Detail

CHEMBL4078913

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

Basic Information

ChEMBL ID CHEMBL4078913
Phase Preclinical
Structure Type MOL
InChI Key GIRGDPALMJSERI-HYXYJJOISA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

622.6
MW (Da)
3.12
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 C29H31N6O8P
MW 622.58
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness 0.04

Activity Summary

EC50 9 meas. best 6.4
IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 6.4 5.96 400.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.3 6.3 500.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.19 5.105 6500.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.1 5.03 8000.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.02 4.785 9500.0 2
MT4
CHEMBL388
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 400.0 nM 6.4 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 2 EC50 = 500.0 nM 6.3 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 ACV-resistant thymidine kinase deficient Herpes simpl... 28829913
Human betaherpesvirus 5 EC50 = 6500.0 nM 5.19 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human immunodeficiency virus 1 EC50 = 8000.0 nM 5.1 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
Human betaherpesvirus 5 EC50 = 9500.0 nM 5.02 Antiviral activity against human cytomegalovirus AD-169 infected in human HEL ce... 28829913
Human alphaherpesvirus 3 EC50 = 9500.0 nM 5.02 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human immunodeficiency virus 1 EC50 = 11000.0 nM 4.96 Antiviral activity against HIV1 X4LAI.04 infected in human tonsillar tissues ass... 28829913
Human alphaherpesvirus 3 EC50 = 28200.0 nM 4.55 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
MT4 IC50 = 100000.0 nM 4.0 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 immunodeficiency virus 1 2
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 CCRF-CEM 1
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine