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Compound Detail

CHEMBL36640

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COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36640
Phase Preclinical
Structure Type MOL
InChI Key CLMLBXMNTZEJCB-GORDUTHDSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
3.23
ALogP
6
HBA
4
HBD
120.1
PSA (Ų)
0.53
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 C19H15NO6
MW 353.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.32

Activity Summary

IC50 12 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.16 6.0933 700.0 6
Molecular identity unknown
CHEMBL612546
 IC50 6.16 6.16 700.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.51 5.51 3100.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.92 4.92 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 = 700.0 nM 6.16 Inhibitory activity against Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 700.0 nM 6.16 In vitro inhibition of recombinant integrase activity in a standard 3'-processin... 15109635
Human immunodeficiency virus type 1 integrase IC50 = 700.0 nM 6.16 Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activ... 21767953
Human immunodeficiency virus type 1 integrase IC50 = 700.0 nM 6.16 Inhibition of HIV1 integrase 21767953
Molecular identity unknown IC50 = 700.0 nM 6.16 Inhibition of HIV-1 integrase 33609889
Human immunodeficiency virus type 1 integrase IC50 = 707.95 nM 6.15 Inhibition of HIV1 integrase 3' processing activity 17452064
Human immunodeficiency virus type 1 integrase IC50 = 1700.0 nM 5.77 Inhibitory activity against Integrase in strand transfer (integration) 10780910
Serine/threonine-protein kinase pim-1 IC50 = 3100.0 nM 5.51 Inhibition of PIM1 20363627
Human immunodeficiency virus 1 IC50 = 12000.0 nM 4.92 Antiviral activities against HIV-1 replication in CEM cells and its ability to l... 10780910
Human immunodeficiency virus 1 IC50 = 12000.0 nM 4.92 Reduction of viral load in the cell supernatant. 12361391
Human immunodeficiency virus 1 IC50 = 12000.0 nM 4.92 Inhibition of particle production in de novo infection assay of HIV infected CEM... 15109635
Human immunodeficiency virus 1 IC50 = 12000.0 nM 4.92 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
21767953 10.1016/j.bmc.2011.06.054 Human immunodeficiency virus type 1 integrase 2
15109635 10.1016/j.bmcl.2004.03.005 Human immunodeficiency virus type 1 integrase 1
15109635 10.1016/j.bmcl.2004.03.005 Human immunodeficiency virus 1 1
15109635 10.1016/j.bmcl.2004.03.005 CCRF-CEM 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
33609889 10.1016/j.ejmech.2021.113220 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine