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Compound Detail

CHEMBL4071975

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

Basic Information

ChEMBL ID CHEMBL4071975
Phase Preclinical
Structure Type MOL
InChI Key CCWQJTLOGYQFAT-KHLCMJEESA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

586.6
MW (Da)
3.70
ALogP
12
HBA
3
HBD
172.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N6O7P
MW 586.59
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.28

Activity Summary

EC50 7 meas. best 5.43
IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.43 5.235 3700.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.96 4.96 11000.0 1
MT4
CHEMBL388
 IC50 4.89 4.89 13000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.85 4.85 14000.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.82 4.82 15000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.5 4.4 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 3700.0 nM 5.43 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human alphaherpesvirus 3 EC50 = 9100.0 nM 5.04 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human immunodeficiency virus 1 EC50 = 11000.0 nM 4.96 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
MT4 IC50 = 13000.0 nM 4.89 Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... 28829913
Human alphaherpesvirus 1 EC50 = 14000.0 nM 4.85 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 2 EC50 = 15000.0 nM 4.82 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human betaherpesvirus 5 EC50 = 32000.0 nM 4.5 Antiviral activity against human cytomegalovirus AD-169 infected in human HEL ce... 28829913
Human betaherpesvirus 5 EC50 = 50000.0 nM 4.3 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 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 Unchecked 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