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Compound Detail

CHEMBL473119

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Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473119
Phase Preclinical
Structure Type MOL
InChI Key JYAHFMKZJRVTDT-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.55
ALogP
4
HBA
1
HBD
85.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9FN4O
MW 292.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.38

Activity Summary

IC50 5 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.85 7.85 14.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.3 6.965 50.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Homo sapiens
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 14.0 nM 7.85 Antiviral activity against HIV1 NL4-3 in HeLaP4 reporter cell assessed as virus ... 19175319
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse tr... 19175319
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibition of HIV1 reverse transcriptase 26708112
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 145.0 nM 6.84 Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptas... 19175319
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 384.0 nM 6.42 Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptas... 19175319

Literature References

PubMed DOI Target Context # Activities
19175319 10.1021/jm801322h Human immunodeficiency virus type 1 reverse transcriptase 3
19175319 10.1021/jm801322h Human immunodeficiency virus 1 1
19175319 10.1021/jm801322h Liver microsomes 1
19175319 10.1021/jm801322h Hepatocyte 1
19175319 10.1021/jm801322h ADMET 1
26708112 10.1016/j.ejmech.2015.11.025 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine