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Compound Detail

CHEMBL5613833

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O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613833
Phase Preclinical
Structure Type MOL
InChI Key VKGFEYFUXMKAAF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
6.05
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H24FNO5
MW 509.53
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.2 5.2 6280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 6280.0 nM 5.2 Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence ... 39291012

Literature References

PubMed DOI Target Context # Activities
39291012 10.1021/acsmedchemlett.4c00268 Human immunodeficiency virus type 1 integrase 2
39291012 10.1021/acsmedchemlett.4c00268 Unchecked 2

Data from ChEMBL 36 via Core Engine