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Compound Detail

CHEMBL294840

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COC(=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 CHEMBL294840
Phase Preclinical
Structure Type MOL
InChI Key LSBDJGANJWONSP-UHFFFAOYSA-N
10
Targets
84
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

525.4
MW (Da)
5.36
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26Cl2O8
MW 525.38
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.14

Activity Summary

EC50 51 meas. best 8.0
IC50 33 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.0 6.7167 10.0 6
Human immunodeficiency virus type 1 (RF/HAT ISOLATE)
CHEMBL613498
 EC50 7.89 7.89 13.0 1
CEM-SS
CHEMBL614548
 EC50 7.89 5.8408 13.0 24
CCRF-CEM
CHEMBL382
 IC50 7.12 6.276 75.0 10
ADMET
CHEMBL612558
 IC50 7.0 5.9257 100.0 14
Homo sapiens
CHEMBL372
 EC50 6.55 6.495 280.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.52 6.32 300.0 8
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
CCRF-CEM
CHEMBL382
 EC50 6.41 5.4586 390.0 7
ADMET
CHEMBL612558
 EC50 6.4 5.9713 400.0 8
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.6 5.1 2500.0 2
MT4
CHEMBL388
 EC50 4.6 4.6 25000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.09667 hr Rattus norvegicus
T1/2 0.09667 hr Rattus norvegicus

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 HIV1 RF in human CEM-SS cells by XTT assay 17803290
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV1RF infected in human CEM-SS cells 18083556
CEM-SS EC50 = 13.0 nM 7.89 Inhibitory concentration for cytopathicity of HIV-1 in CEM-SS cells 9622549
Human immunodeficiency virus type 1 (RF/HAT ISOLATE) EC50 = 13.0 nM 7.89 Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells 11708913
CEM-SS EC50 = 13.0 nM 7.89 Compound was tested for the prevention of cytopathic effect of HIV-1 RF in CEM-S... 9871653
CEM-SS EC50 = 13.0 nM 7.89 50% inhibitory concentration for cytopathicity of HIV-1 RF in CEM-SS cells. 10579849
CCRF-CEM IC50 = 75.0 nM 7.12 Antiviral activity against site directed 4X AZT resistant isolate HIV-1 in CEM c... 11708913
ADMET IC50 = 100.0 nM 7.0 Antiviral activity against subtype isolate A strain in PBLs (peripheral blood ly... 11708913
CEM-SS EC50 = 160.0 nM 6.8 The compound is evaluated for the inhibitory activity against HIV-1 IIIB, wild-t... 9622549
ADMET IC50 = 180.0 nM 6.75 Antiviral activity against subtype isolate D strain in PBLs (peripheral blood ly... 11708913
CEM-SS EC50 = 270.0 nM 6.57 Inhibition of cytopathic effect of HIV-1 RT containing the specified mutation L1... 10579849
CEM-SS EC50 = 270.0 nM 6.57 The compound is evaluated for the activity against HIV-1 NL4-3, 4XAZT/L100I (AZT... 9622549
Homo sapiens EC50 = 280.0 nM 6.55 The compound is evaluated for the inhibitory activity against HIV-1 ADA, monocyt... 9622549
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the templat... 11708913
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Compound was tested for the inhibition of HIV-1 reverse transcriptase 9871653
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the templ... 10579849
Unchecked IC50 = 300.0 nM 6.52 Inhibition of HIV-1 reverse transcriptase assessed as reduction in [32P]GTP inco... 27894873
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of HIV1 reverse transcriptase 18083556
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of HIV1 reverse transcriptase 17803290
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse trans... 9622549

Literature References

PubMed DOI Target Context # Activities
10579849 10.1021/jm990343b CEM-SS 27
9622549 10.1021/jm9800595 CEM-SS 24
9622549 10.1021/jm9800595 Human immunodeficiency virus type 1 protease 17
11708913 10.1021/jm010212m ADMET 14
11708913 10.1021/jm010212m CCRF-CEM 12
9622549 10.1021/jm9800595 CCRF-CEM 11
9622549 10.1021/jm9800595 ADMET 8
11708913 10.1021/jm010212m CEM-SS 2
15163195 10.1021/jm049916x MT4 2
9871653 10.1016/s0960-894x(97)10214-1 CEM-SS 2
17803290 10.1021/jm070382k Human immunodeficiency virus 1 2
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus 1 2
10579849 10.1021/jm990343b Human immunodeficiency virus type 1 reverse transcriptase 2
9622549 10.1021/jm9800595 Human immunodeficiency virus type 1 reverse transcriptase 2
9622549 10.1021/jm9800595 Homo sapiens 2
9871653 10.1016/s0960-894x(97)10214-1 Human immunodeficiency virus type 1 reverse transcriptase 1
27894873 10.1016/j.bmcl.2016.11.030 Unchecked 1
10579849 10.1021/jm990343b CCRF-CEM 1
15163195 10.1021/jm049916x Rattus norvegicus 1
15163195 10.1021/jm049916x Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine