Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3414857

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1Cc2cc(Cc3ccccc3)ccc2C(=O)N1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414857
Phase Preclinical
Structure Type MOL
InChI Key ZJCFPVKFAYBDGO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.19
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.67
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 C16H13NO3
MW 267.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.05

Activity Summary

IC50 8 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.96 5.886 1100.0 5
Gag-Pol polyprotein
CHEMBL3562
 IC50 5.5 5.5 3200.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.42 5.42 3800.0 1
Unchecked
CHEMBL612545
 IC50 5.19 5.19 6500.0 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 = 1100.0 nM 5.96 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 Inhibition of reconstituted HIV1 RNase H using RNA/DNA duplex substrate by fluor... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1300.0 nM 5.89 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1400.0 nM 5.85 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1700.0 nM 5.77 Inhibition of HIV1 recombinant reverse transcriptase polymerase activity using [... 25522204
Gag-Pol polyprotein IC50 = 3200.0 nM 5.5 Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase act... 25522204
Human immunodeficiency virus type 1 integrase IC50 = 3800.0 nM 5.42 Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addit... 25522204
Unchecked IC50 = 6500.0 nM 5.19 Inhibition of Escherichia coli RNase H pre-incubated for 10 mins before HTS-1 RN... 25522204

Literature References

PubMed DOI Target Context # Activities
25522204 10.1021/jm501132s Human immunodeficiency virus type 1 reverse transcriptase 5
25522204 10.1021/jm501132s Unchecked 3
25522204 10.1021/jm501132s Gag-Pol polyprotein 1
25522204 10.1021/jm501132s Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine