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Compound Detail

CHEMBL4089642

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CCCCCOC(=O)C[C@H](NP(=O)(CO[C@@H](CF)Cn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089642
Phase Preclinical
Structure Type MOL
InChI Key SEQFSUPYRHLMQN-PNDBVYQMSA-N
4
Targets
11
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

652.7
MW (Da)
4.10
ALogP
12
HBA
3
HBD
189.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H42FN6O8P
MW 652.66
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.13

Activity Summary

EC50 9 meas. best 8.0
IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.0 7.365 10.0 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.7 7.235 20.0 2
Hepatitis B virus
CHEMBL613497
 EC50 7.7 7.7 20.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.96 6.505 110.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 5.7 5.525 1980.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.217 hr Homo sapiens
T1/2 0.03333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human MT4 cells ... 28682067
Hepatitis B virus EC50 = 20.0 nM 7.7 Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess... 28682067
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human PHA-stimul... 28682067
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against CCR5 tropic HIV1 BaL infected in human TZM-bl cells a... 28682067
Human immunodeficiency virus 1 EC50 = 73.0 nM 7.14 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human TZM-bl cel... 28682067
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 Antiviral activity against tenofovir-resistant CXCR4-tropic HIV-1 NL4-3 harborin... 28682067
Human alphaherpesvirus 3 EC50 = 110.0 nM 6.96 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28682067
Human immunodeficiency virus 1 IC50 = 170.0 nM 6.77 Antiviral activity against CCR5 tropic HIV1 BaL infected in human PHA-stimulated... 28682067
Human alphaherpesvirus 3 EC50 = 890.0 nM 6.05 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 28682067
Human betaherpesvirus 5 EC50 = 1980.0 nM 5.7 Antiviral activity against HCMV Davis strain infected in HEL cells assessed as i... 28682067
Human betaherpesvirus 5 EC50 = 4430.0 nM 5.35 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 28682067

Literature References

PubMed DOI Target Context # Activities
28682067 10.1021/acs.jmedchem.7b00416 Unchecked 7
28682067 10.1021/acs.jmedchem.7b00416 Human immunodeficiency virus 1 7
28682067 10.1021/acs.jmedchem.7b00416 Hepatitis B virus 2
28682067 10.1021/acs.jmedchem.7b00416 Human betaherpesvirus 5 2
28682067 10.1021/acs.jmedchem.7b00416 Human alphaherpesvirus 3 2
28682067 10.1021/acs.jmedchem.7b00416 HEL 2
28682067 10.1021/acs.jmedchem.7b00416 TZM 1
28682067 10.1021/acs.jmedchem.7b00416 PBMC 1
28682067 10.1021/acs.jmedchem.7b00416 MT4 1
28682067 10.1021/acs.jmedchem.7b00416 HepG2 2.2.15 1
28682067 10.1021/acs.jmedchem.7b00416 Plasma 1
28682067 10.1021/acs.jmedchem.7b00416 Liver 1

Data from ChEMBL 36 via Core Engine