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Compound Detail

CHEMBL418613

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O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3)nc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418613
Phase Preclinical
Structure Type MOL
InChI Key DXDQPFWGDWVGIG-LZCJLJQNSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
3.51
ALogP
4
HBA
3
HBD
90.7
PSA (Ų)
0.69
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 C18H13NO4
MW 307.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.05

Activity Summary

IC50 9 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.16 6.16 700.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.8 5.8 1584.9 3
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 5.38 5.38 4200.0 1
Gag-Pol polyprotein
CHEMBL2750
 IC50 4.68 4.68 20900.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.02 4.02 95000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 700.0 nM 6.16 Inhibition of PIM1 20363627
Human immunodeficiency virus type 1 integrase IC50 = 1600.0 nM 5.8 Inhibitory activity against HIV-1 Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 1600.0 nM 5.8 Inhibitory activity against HIV-1 Integrase in strand transfer (integration) 10780910
Human immunodeficiency virus type 1 integrase IC50 = 1584.89 nM 5.8 Inhibition of HIV1 integrase 3' processing activity 17452064
Human immunodeficiency virus type 1 protease IC50 = 4200.0 nM 5.38 Compound was tested in vitro to inhibit human immuno virus-1 (HIV-1) using enzym... 10821707
Gag-Pol polyprotein IC50 = 20900.0 nM 4.68 Inhibition of rous sarcoma virus (RSV) Integrase. 10821707
Human immunodeficiency virus 1 IC50 = 95000.0 nM 4.02 Antiviral activities against HIV-1 replication in CEM cells and its ability to l... 10780910
Human immunodeficiency virus 1 IC50 = 95000.0 nM 4.02 Reduction of viral load in the cell supernatant. 12361391
Human immunodeficiency virus 1 IC50 = 95000.0 nM 4.02 Antiviral activity against HIV1 19112024

Literature References

PubMed DOI Target Context # Activities
12361391 10.1021/jm020845g Human immunodeficiency virus 1 3
10780910 10.1021/jm990467o Human immunodeficiency virus type 1 integrase 2
10780910 10.1021/jm990467o Human immunodeficiency virus 1 2
10821707 10.1021/jm9911581 Gag-Pol polyprotein 1
10821707 10.1021/jm9911581 Human immunodeficiency virus type 1 protease 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
20363627 10.1016/j.bmcl.2010.03.061 Serine/threonine-protein kinase pim-1 1
17452064 10.1016/j.ejmech.2007.02.021 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine