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Compound Detail

CHEMBL209440

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COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209440
Phase Preclinical
Structure Type MOL
InChI Key QRXAOOQIACOJRH-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
3.24
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15FN2O3
MW 338.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.38

Activity Summary

IC50 4 meas. best 7.3
EC50 3 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.3 7.28 50.0 4
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.05 7.05 89.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 50.0 nM 7.3 Inhibition of strand transfer activity in HIV1 integrase 16723226
Human immunodeficiency virus type 1 integrase IC50 = 50.0 nM 7.3 Inhibition of strand transfer activity of HIV integrase 16723225
Human immunodeficiency virus type 1 integrase IC50 = 50.0 nM 7.3 Inhibition of HIV1 integrase strand transfer activity 19450984
Human immunodeficiency virus type 1 integrase IC50 = 60.0 nM 7.22 Inhibition of HIV1 integrase strand transfer activity in MT4 cell line 16716589
Human immunodeficiency virus 1 EC50 = 89.0 nM 7.05 Antiviral activity against HIV1 3B in MT4 cell line 16716589
Human immunodeficiency virus 1 EC50 = 89.0 nM 7.05 Antiviral activity against HIV1 3B in MT4 cells 16723226
Human immunodeficiency virus 1 EC50 = 89.0 nM 7.05 Antiviral activity against HIV1 3B in MT4 cells 16723225

Literature References

PubMed DOI Target Context # Activities
16716589 10.1016/j.bmcl.2006.05.008 No relevant target 2
16716589 10.1016/j.bmcl.2006.05.008 MT4 1
16716589 10.1016/j.bmcl.2006.05.008 Human immunodeficiency virus 1 1
16716589 10.1016/j.bmcl.2006.05.008 Human immunodeficiency virus type 1 integrase 1
16723226 10.1016/j.bmcl.2006.05.018 MT4 1
16723226 10.1016/j.bmcl.2006.05.018 Human immunodeficiency virus 1 1
16723226 10.1016/j.bmcl.2006.05.018 Human immunodeficiency virus type 1 integrase 1
16723225 10.1016/j.bmcl.2006.05.016 No relevant target 1
16723225 10.1016/j.bmcl.2006.05.016 MT4 1
16723225 10.1016/j.bmcl.2006.05.016 Human immunodeficiency virus 1 1
16723225 10.1016/j.bmcl.2006.05.016 Human immunodeficiency virus type 1 integrase 1
19450984 10.1016/j.bmc.2009.04.058 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine