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Compound Detail

CHEMBL107200

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COC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107200
Phase Preclinical
Structure Type MOL
InChI Key UMQKWZFOHPXVRL-UHFFFAOYSA-N
6
Targets
57
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

614.3
MW (Da)
5.58
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.19
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 C25H26Br2O8
MW 614.28
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.27

Activity Summary

IC50 32 meas. best 7.5
EC50 25 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 6.989 1.0 10
Human immunodeficiency virus type 1 (RF/HAT ISOLATE)
CHEMBL613498
 EC50 8.89 8.89 1.3 1
CEM-SS
CHEMBL614548
 EC50 8.89 6.3607 1.3 14
CCRF-CEM
CHEMBL382
 IC50 7.5 6.2283 32.0 12
ADMET
CHEMBL612558
 IC50 6.75 5.96 180.0 14
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.52 6.4333 300.0 6

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1033 hr Rattus norvegicus
T1/2 0.1033 hr Rattus norvegicus
T1/2 0.1033 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 RF in CEM-SS cells assessed as inhibition of vir... 18222088
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 RF in human CEM-SS cells by XTT assay 17803290
CEM-SS EC50 = 1.3 nM 8.89 50% inhibitory concentration for cytopathicity of HIV-1 RF in CEM-SS cells. 10579849
Human immunodeficiency virus type 1 (RF/HAT ISOLATE) EC50 = 1.3 nM 8.89 Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells 11708913
CEM-SS EC50 = 19.0 nM 7.72 Inhibition of cytopathic effect of HIV-1 RT containing the specified mutation L7... 10579849
CCRF-CEM IC50 = 32.0 nM 7.5 Antiviral activity against site directed 4X AZT resistant isolate HIV-1 in CEM c... 11708913
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Inhibition of cytopathic effect of HIV-1 strain wild type enzyme NL4-3 in CEM-SS... 10579849
CEM-SS EC50 = 70.0 nM 7.16 Inhibition of cytopathic effect of HIV-1 RT containing the specified mutation K1... 10579849
CEM-SS EC50 = 70.0 nM 7.16 Inhibition of cytopathic effect of HIV-1 RT containing the specified mutation 4X... 10579849
CCRF-CEM IC50 = 84.0 nM 7.08 Antiviral activity against site directed resistant isolate HIV-1 L100I in CEM ce... 11708913
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 Antiviral activity against HIV1 RF infected in human CEM-SS cells assessed as in... 19775161
ADMET IC50 = 180.0 nM 6.75 Antiviral activity against subtype isolate D strain in PBLs (peripheral blood ly... 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
CEM-SS EC50 = 220.0 nM 6.66 Inhibition of cytopathic effect of HIV-1 RT containing the specified mutation A9... 10579849
CEM-SS EC50 = 260.0 nM 6.58 Inhibition of cytopathic effect of HIV-1 RT containing the specified mutation L1... 10579849
CCRF-CEM IC50 = 284.0 nM 6.55 Antiviral activity against site directed resistant isolate HIV-1 L74V in CEM cel... 11708913
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
ADMET IC50 = 300.0 nM 6.52 Antiviral activity against subtype isolate G strain in PBLs (peripheral blood ly... 11708913
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-... 18222088

Literature References

PubMed DOI Target Context # Activities
10579849 10.1021/jm990343b CEM-SS 27
11708913 10.1021/jm010212m ADMET 14
11708913 10.1021/jm010212m CCRF-CEM 12
19775161 10.1021/jm901167t Human immunodeficiency virus 1 4
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus 1 2
17803290 10.1021/jm070382k Human immunodeficiency virus 1 2
10579849 10.1021/jm990343b Human immunodeficiency virus type 1 reverse transcriptase 2
11708913 10.1021/jm010212m CEM-SS 2
15163195 10.1021/jm049916x MT4 1
15163195 10.1021/jm049916x Rattus norvegicus 1
15163195 10.1021/jm049916x Human immunodeficiency virus 2 1
15163195 10.1021/jm049916x Human immunodeficiency virus 1 1
10579849 10.1021/jm990343b CCRF-CEM 1
10579849 10.1021/jm990343b Human immunodeficiency virus 1 1
10579849 10.1021/jm990343b ADMET 1
17803290 10.1021/jm070382k Human immunodeficiency virus 2 1
17803290 10.1021/jm070382k Human immunodeficiency virus type 1 reverse transcriptase 1
17803290 10.1021/jm070382k CEM-SS 1
19775161 10.1021/jm901167t Plasma 1
11708913 10.1021/jm010212m Human immunodeficiency virus type 1 (RF/HAT ISOLATE) 1

Data from ChEMBL 36 via Core Engine