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Compound Detail

CHEMBL3414865

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O=C1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C(=O)N1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414865
Phase Preclinical
Structure Type MOL
InChI Key FMWWGWLFONHVSV-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.86
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.58
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 C22H17NO3
MW 343.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.02

Activity Summary

IC50 14 meas. best 6.3
EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.3 6.1 500.0 11
Unchecked
CHEMBL612545
 IC50 6.1 5.785 800.0 2
Human immunodeficiency virus
CHEMBL613758
 EC50 5.52 5.52 3000.0 1
Gag-Pol polyprotein
CHEMBL3562
 IC50 4.89 4.89 13000.0 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 = 500.0 nM 6.3 Inhibition of reconstituted HIV1 RNase H using RNA/DNA duplex substrate by fluor... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 Inhibition of HIV1 reverse transcriptase L100I/K103N mutant polymerase activity ... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using ... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 800.0 nM 6.1 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Unchecked IC50 = 800.0 nM 6.1 Inhibition of HIV reverse transcriptase RNase H activity 31324562
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1000.0 nM 6.0 Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1600.0 nM 5.8 Inhibition of HIV1 recombinant reverse transcriptase polymerase activity using [... 25522204
Human immunodeficiency virus EC50 = 3000.0 nM 5.52 Antiviral activity against HIV infected in human HeLa P4/R5 cells pre-incubated ... 25522204
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of Escherichia coli RNase H pre-incubated for 10 mins before HTS-1 RN... 25522204
Gag-Pol polyprotein IC50 = 13000.0 nM 4.89 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
31324562 10.1016/j.bmc.2019.07.011 Unchecked 1

Data from ChEMBL 36 via Core Engine