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Compound Detail

CHEMBL129835

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CCOC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129835
Phase Preclinical
Structure Type MOL
InChI Key LGVOXUUNQUMZBN-UHFFFAOYSA-N
5
Targets
28
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

539.4
MW (Da)
5.75
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28Cl2O8
MW 539.41
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.07

Activity Summary

IC50 27 meas. best 7.89
EC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 (RF/HAT ISOLATE)
CHEMBL613498
 EC50 8.0 8.0 10.0 1
CCRF-CEM
CHEMBL382
 IC50 7.89 6.2442 13.0 12
ADMET
CHEMBL612558
 IC50 6.82 5.8423 150.0 13
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.63 6.63 233.0 1
PBL
CHEMBL614233
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 (RF/HAT ISOLATE) EC50 = 10.0 nM 8.0 Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells 11708913
CCRF-CEM IC50 = 13.0 nM 7.89 Antiviral activity against site directed resistant isolates in HIV-1 A98G CEM ce... 11708913
CCRF-CEM IC50 = 76.0 nM 7.12 Antiviral activity against site directed 4X AZT resistant isolate HIV-1 in CEM c... 11708913
CCRF-CEM IC50 = 80.0 nM 7.1 Antiviral activity against site directed resistant isolate HIV-1 L100I in CEM ce... 11708913
ADMET IC50 = 150.0 nM 6.82 Antiviral activity against subtype isolate D strain in PBLs (peripheral blood ly... 11708913
CCRF-CEM IC50 = 164.0 nM 6.79 Antiviral activity against site directed resistant isolate HIV-1 K101E in CEM ce... 11708913
ADMET IC50 = 200.0 nM 6.7 Antiviral activity against subtype isolate A strain in PBLs (peripheral blood ly... 11708913
ADMET IC50 = 200.0 nM 6.7 Antiviral activity against subtype isolate E strain in PBLs (peripheral blood ly... 11708913
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 233.0 nM 6.63 Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the templat... 11708913
CCRF-CEM IC50 = 270.0 nM 6.57 Antiviral activity against site directed resistant isolate HIV-1 K103N in CEM ce... 11708913
ADMET IC50 = 300.0 nM 6.52 Antiviral activity against subtype isolate F strain in PBLs (peripheral blood ly... 11708913
CCRF-CEM IC50 = 370.0 nM 6.43 Antiviral activity against site directed 4X AZT resistant isolate HIV-1 L100I in... 11708913
PBL IC50 = 390.0 nM 6.41 Antiviral activity against ROJO virus strain in PBLs (peripheral blood lymphocyt... 11708913
CCRF-CEM IC50 = 580.0 nM 6.24 Antiviral activity against site directed wild-type enzyme isolate HIV-1 NL4-3WT ... 11708913
ADMET IC50 = 700.0 nM 6.16 Antiviral activity against WEJO virus strain in PBLs (peripheral blood lymphocyt... 11708913
ADMET IC50 = 800.0 nM 6.1 Antiviral activity against subtype isolate G strain in PBLs (peripheral blood ly... 11708913
ADMET IC50 = 820.0 nM 6.09 Antiviral activity against subtype isolate C strain in PBLs (peripheral blood ly... 11708913
CCRF-CEM IC50 = 885.0 nM 6.05 Antiviral activity against site directed resistant isolate HIV-1 L74V in CEM cel... 11708913
ADMET IC50 = 900.0 nM 6.05 Antiviral activity against SLKA virus strain in PBLs (peripheral blood lymphocyt... 11708913
ADMET IC50 = 1000.0 nM 6.0 Antiviral activity against TEKI virus strain in PBLs (peripheral blood lymphocyt... 11708913

Literature References

PubMed DOI Target Context # Activities
11708913 10.1021/jm010212m ADMET 14
11708913 10.1021/jm010212m CCRF-CEM 12
11708913 10.1021/jm010212m Human immunodeficiency virus type 1 reverse transcriptase 1
11708913 10.1021/jm010212m Human immunodeficiency virus type 1 (RF/HAT ISOLATE) 1
11708913 10.1021/jm010212m CEM-SS 1
11708913 10.1021/jm010212m PBL 1

Data from ChEMBL 36 via Core Engine