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Compound Detail

CHEMBL37139

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COc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37139
Phase Preclinical
Structure Type MOL
InChI Key FSLDLBJGAMZARH-QHHAFSJGSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
3.52
ALogP
5
HBA
3
HBD
99.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO5
MW 337.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.15

Activity Summary

IC50 10 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.3 6.3 500.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.05 5.86 891.2 3
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.96 5.96 1100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL4750
 IC50 5.89 5.89 1300.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 5.08 5.08 8300.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.27 4.27 54000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 500.0 nM 6.3 Inhibition of PIM1 20363627
Human immunodeficiency virus type 1 integrase IC50 = 900.0 nM 6.05 Inhibitory activity against HIV-1 Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 891.25 nM 6.05 Inhibition of HIV1 integrase 3' processing activity 17452064
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 1100.0 nM 5.96 Inhibition of DYRK2 20363627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 1300.0 nM 5.89 Inhibition of mouse DYRK1A expressed in Escherichia coli after 20 mins 20363627
Human immunodeficiency virus type 1 integrase IC50 = 3300.0 nM 5.48 Inhibitory activity against HIV-1 Integrase in strand transfer (integration) 10780910
Dual specificity protein kinase CLK1 IC50 = 8300.0 nM 5.08 Inhibition of CLK1 20363627
Human immunodeficiency virus 1 IC50 = 54000.0 nM 4.27 Antiviral activities against HIV-1 replication in CEM cells and its ability to l... 10780910
Human immunodeficiency virus 1 IC50 = 54000.0 nM 4.27 Reduction of viral load in the cell supernatant. 12361391
Human immunodeficiency virus 1 IC50 = 54000.0 nM 4.27 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
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
20363627 10.1016/j.bmcl.2010.03.061 Glycogen synthase kinase-3 1
20363627 10.1016/j.bmcl.2010.03.061 Cyclin-dependent kinase 1/cyclin B1 1
20363627 10.1016/j.bmcl.2010.03.061 CDK1/Cyclin A 1
20363627 10.1016/j.bmcl.2010.03.061 Cyclin-dependent kinase 5/CDK5 activator 1 1
20363627 10.1016/j.bmcl.2010.03.061 Casein kinase I isoform alpha 1
20363627 10.1016/j.bmcl.2010.03.061 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
20363627 10.1016/j.bmcl.2010.03.061 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
20363627 10.1016/j.bmcl.2010.03.061 Dual specificity protein kinase CLK1 1
17452064 10.1016/j.ejmech.2007.02.021 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine