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Compound Detail

CHEMBL4080028

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CCC(C)(C)COC(=O)[C@H](C)NP(=O)(OCC(CO)CCn1cnc2c(OC)nc(N)nc21)Oc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080028
Phase Preclinical
Structure Type MOL
InChI Key FWSHLFPOOWMWOG-YOOLMWBQSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

628.7
MW (Da)
4.73
ALogP
12
HBA
3
HBD
172.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41N6O7P
MW 628.67
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.14

Activity Summary

EC50 6 meas. best 5.36
IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.36 5.185 4400.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.0 5.0 10000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.96 4.96 11000.0 1
MT4
CHEMBL388
 IC50 4.77 4.77 17000.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.62 4.62 24000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 4400.0 nM 5.36 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human alphaherpesvirus 3 EC50 = 9700.0 nM 5.01 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human alphaherpesvirus 2 EC50 = 10000.0 nM 5.0 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human alphaherpesvirus 1 EC50 = 11000.0 nM 4.96 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
MT4 IC50 = 17000.0 nM 4.77 Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... 28829913
Human immunodeficiency virus 1 EC50 = 24000.0 nM 4.62 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
Human betaherpesvirus 5 EC50 = 43000.0 nM 4.37 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