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Compound Detail

CHEMBL405652

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CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405652
Phase Preclinical
Structure Type MOL
InChI Key RMCFGXAENLEPOZ-ODLFYWEKSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
4.03
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20FNO5
MW 397.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.61

Activity Summary

IC50 4 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.58 5.45 2640.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 2640.0 nM 5.58 Inhibition of HIV1 integrase strand transfer activity 18417342
Human immunodeficiency virus type 1 integrase IC50 = 2640.0 nM 5.58 Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity 18541726
Human immunodeficiency virus type 1 integrase IC50 = 4760.0 nM 5.32 Inhibition of HIV1 integrase 18417342
Human immunodeficiency virus type 1 integrase IC50 = 4760.0 nM 5.32 Inhibition of Human immunodeficiency virus 1 integrase 18541726

Literature References

PubMed DOI Target Context # Activities
18417342 10.1016/j.bmcl.2008.03.089 Human immunodeficiency virus type 1 integrase 2
18541726 10.1128/aac.00210-08 Human immunodeficiency virus type 1 integrase 2
18417342 10.1016/j.bmcl.2008.03.089 Human immunodeficiency virus 1 1
18417342 10.1016/j.bmcl.2008.03.089 MT4 1
18417342 10.1016/j.bmcl.2008.03.089 Unchecked 1
18541726 10.1128/aac.00210-08 Human immunodeficiency virus 1 1
18541726 10.1128/aac.00210-08 MT4 1
18541726 10.1128/aac.00210-08 Unchecked 1

Data from ChEMBL 36 via Core Engine