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Compound Detail

CHEMBL39883

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Nc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39883
Phase Preclinical
Structure Type MOL
InChI Key DWCMUMVTENZHNQ-FPYGCLRLSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
3.39
ALogP
4
HBA
3
HBD
96.4
PSA (Ų)
0.64
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 C18H14N2O3
MW 306.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.10

Activity Summary

IC50 8 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.66 5.5267 2200.0 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.4 5.4 4000.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.92 4.455 12000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 2200.0 nM 5.66 Inhibitory activity against HIV-1 Integrase in strand transfer (integration) 10780910
Human immunodeficiency virus type 1 integrase IC50 = 3500.0 nM 5.46 Inhibitory activity against HIV-1 Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 3467.37 nM 5.46 Inhibition of HIV1 integrase 3' processing activity 17452064
Serine/threonine-protein kinase pim-1 IC50 = 4000.0 nM 5.4 Inhibition of PIM1 20363627
Human immunodeficiency virus 1 IC50 = 12000.0 nM 4.92 Inhibitory effect upon disintegration catalyzed by the (50-212) deletion mutant 10780910
Human immunodeficiency virus 1 IC50 = 50000.0 nM 4.3 Antiviral activities against HIV-1 replication in CEM cells and its ability to l... 10780910
Human immunodeficiency virus 1 IC50 = 50000.0 nM 4.3 Reduction of viral load in the cell supernatant. 12361391
Human immunodeficiency virus 1 IC50 = 50000.0 nM 4.3 Antiviral activity against HIV1 19112024

Literature References

PubMed DOI Target Context # Activities
10780910 10.1021/jm990467o Human immunodeficiency virus 1 3
12361391 10.1021/jm020845g Human immunodeficiency virus 1 3
10780910 10.1021/jm990467o Human immunodeficiency virus type 1 integrase 2
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