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Compound Detail

CHEMBL226735

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COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226735
Phase Preclinical
Structure Type MOL
InChI Key CGPUDIUUVSBGLW-DJKKODMXSA-N
2
Targets
12
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
4.32
ALogP
8
HBA
0
HBD
97.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29NO7
MW 467.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.07

Activity Summary

EC50 8 meas. best 7.7
IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.7 7.7 20.0 4
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.7 7.3075 20.0 8

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.02167 hr Rattus norvegicus
T1/2 0.02167 hr Rattus norvegicus
T1/2 0.02167 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 RF in CEM-SS cells by XTT assay 17579385
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibition of HIV1 recombinant reverse transcriptase 17579385
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase 17803290
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase 18222088
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rC)-oligo)dG) as tem... 19775161
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 RF in human CEM-SS cells by XTT assay 17803290
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 RF in CEM-SS cells assessed as inhibition of vir... 18222088
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 RF infected in human CEM-SS cells assessed as in... 19775161
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV1 3B in MT4 cells by MTT assay 17579385
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV1 3B in human MT4 cells by XTT assay 17803290
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-... 18222088
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 19775161

Literature References

PubMed DOI Target Context # Activities
17579385 10.1021/jm070236e Human immunodeficiency virus 1 2
19775161 10.1021/jm901167t Human immunodeficiency virus 1 2
17803290 10.1021/jm070382k Human immunodeficiency virus 1 2
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus 1 2
19775161 10.1021/jm901167t Plasma 1
17579385 10.1021/jm070236e Human immunodeficiency virus type 1 reverse transcriptase 1
19775161 10.1021/jm901167t Human immunodeficiency virus type 1 reverse transcriptase 1
18222088 10.1016/j.bmcl.2007.12.015 3',5'-cyclic-AMP phosphodiesterase 4B 1
18222088 10.1016/j.bmcl.2007.12.015 MT4 1
18222088 10.1016/j.bmcl.2007.12.015 CEM-SS 1
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus 2 1
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus type 1 reverse transcriptase 1
17803290 10.1021/jm070382k Plasma 1
17803290 10.1021/jm070382k MT4 1
17803290 10.1021/jm070382k CEM-SS 1
17803290 10.1021/jm070382k Human immunodeficiency virus 2 1
17803290 10.1021/jm070382k Human immunodeficiency virus type 1 reverse transcriptase 1
17579385 10.1021/jm070236e Plasma 1
17579385 10.1021/jm070236e MT4 1
17579385 10.1021/jm070236e CEM-SS 1

Data from ChEMBL 36 via Core Engine