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Compound Detail

CHEMBL491336

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CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491336
Phase Preclinical
Structure Type MOL
InChI Key UYQJZKVDHPVDOB-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.12
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18FN3O3
MW 355.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus
CHEMBL613758
 IC50 8.8 7.4675 1.6 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.46 6.93 3.5 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus IC50 = 1.6 nM 8.8 Antiviral activity against pseudotype HIV after 2 days in absence of human serum... 19374386
Human immunodeficiency virus IC50 = 2.0 nM 8.7 Antiviral activity against HIV 23245515
Human immunodeficiency virus 1 IC50 = 3.5 nM 8.46 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 19374386
Unchecked IC50 = 4.0 nM 8.4 Inhibition of HIV recombinant integrase strand transfer assay 19374386
Human immunodeficiency virus type 1 integrase IC50 = 4.0 nM 8.4 Inhibition of HIV1 integrase strand transfer activity 23245515
Human immunodeficiency virus IC50 = 650.0 nM 6.19 Antiviral activity against HIV in presence of 40 mg/mL of purified human serum a... 23245515
Human immunodeficiency virus IC50 = 661.0 nM 6.18 Antiviral activity against pseudotype HIV after 2 days in presence 40 mg/mL huma... 19374386
Human immunodeficiency virus 1 IC50 = 4000.0 nM 5.4 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 19374386

Literature References

PubMed DOI Target Context # Activities
19374386 10.1021/jm801404b Human immunodeficiency virus 2
19374386 10.1021/jm801404b Human immunodeficiency virus 1 2
19374386 10.1021/jm801404b MT4 2
23245515 10.1016/j.bmcl.2012.11.071 Human immunodeficiency virus 2
19374386 10.1021/jm801404b Unchecked 1
23245515 10.1016/j.bmcl.2012.11.071 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine