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Compound Detail

CHEMBL3414867

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O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414867
Phase Preclinical
Structure Type MOL
InChI Key NIHIMJQUTAHBQI-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.00
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.57
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 C22H16FNO3
MW 361.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.28

Activity Summary

IC50 13 meas. best 5.82
EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.82 5.4655 1500.0 11
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 5.0 5.0 10000.0 1
Gag-Pol polyprotein
CHEMBL3562
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1500.0 nM 5.82 Inhibition of HIV1 reverse transcriptase L100I/K103N mutant polymerase activity ... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1700.0 nM 5.77 Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using ... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2500.0 nM 5.6 Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2500.0 nM 5.6 Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2800.0 nM 5.55 Inhibition of reconstituted HIV1 RNase H using RNA/DNA duplex substrate by fluor... 25522204
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of Escherichia coli RNase H pre-incubated for 10 mins before HTS-1 RN... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3700.0 nM 5.43 Inhibition of HIV1 recombinant reverse transcriptase polymerase activity using [... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4700.0 nM 5.33 Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4900.0 nM 5.31 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5000.0 nM 5.3 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5400.0 nM 5.27 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 7200.0 nM 5.14 Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ... 25522204
Human immunodeficiency virus EC50 = 10000.0 nM 5.0 Antiviral activity against HIV infected in human HeLa P4/R5 cells pre-incubated ... 25522204
Gag-Pol polyprotein IC50 = 11000.0 nM 4.96 Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase act... 25522204

Literature References

PubMed DOI Target Context # Activities
25522204 10.1021/jm501132s Human immunodeficiency virus type 1 reverse transcriptase 11
25522204 10.1021/jm501132s Unchecked 3
25522204 10.1021/jm501132s ADMET 2
25522204 10.1021/jm501132s Gag-Pol polyprotein 1
25522204 10.1021/jm501132s Human immunodeficiency virus type 1 integrase 1
25522204 10.1021/jm501132s Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine