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Compound Detail

CHEMBL209854

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O=C1c2c(c(C(=O)N3CCOCC3)c3cccnc3c2O)CN1Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209854
Phase Preclinical
Structure Type MOL
InChI Key AWHRLSWFNXNGCA-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
2.71
ALogP
5
HBA
1
HBD
83.0
PSA (Ų)
0.70
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 C23H20FN3O4
MW 421.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

EC50 5 meas. best 8.47
IC50 4 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.47 8.07 3.4 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.47 8.47 3.4 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.44 7.42 36.0 2
Unchecked
CHEMBL612545
 IC50 7.44 7.37 36.0 2
Human immunodeficiency virus
CHEMBL613758
 EC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.4 nM 8.47 Antiviral activity against HIV1 3B in MT2 cells 16723225
Human immunodeficiency virus 1 EC50 = 3.4 nM 8.47 Antiviral activity against HIV1 3B in MT2 cells after 5 days 18207398
NON-PROTEIN TARGET EC50 = 3.4 nM 8.47 Antiviral activity against HIV assessed as inhibition of integrase 26509831
Human immunodeficiency virus type 1 integrase IC50 = 36.0 nM 7.44 Inhibition of strand transfer activity of HIV integrase 16723225
Unchecked IC50 = 36.0 nM 7.44 Inhibition of HIV Integrase 26509831
Human immunodeficiency virus type 1 integrase IC50 = 40.0 nM 7.4 Inhibition of HIV1 integrase strand transfer activity 19450984
Unchecked IC50 = 50.0 nM 7.3 Inhibition of HIV integrase strand transfer activity 18207398
Human immunodeficiency virus 1 EC50 = 54.0 nM 7.27 Antiviral activity against HIV1 3B assessed as protein binding effect in MT2 cel... 16723225
Human immunodeficiency virus EC50 = 54.0 nM 7.27 Antiviral activity against HIV in MT2 cells in presence of 35 mg/mL human serum ... 18207398

Literature References

PubMed DOI Target Context # Activities
16723225 10.1016/j.bmcl.2006.05.016 Human immunodeficiency virus 1 2
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 type 1 integrase 1
18207398 10.1016/j.bmcl.2008.01.018 Unchecked 1
18207398 10.1016/j.bmcl.2008.01.018 Human immunodeficiency virus 1 1
18207398 10.1016/j.bmcl.2008.01.018 Human immunodeficiency virus 1
19450984 10.1016/j.bmc.2009.04.058 Human immunodeficiency virus type 1 integrase 1
26509831 10.1021/acs.jmedchem.5b00497 Unchecked 1
26509831 10.1021/acs.jmedchem.5b00497 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine